disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide

C55H110BrNa2O8S3+ — CID 157116776

IUPACdisodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
SMILESCC(C)(CCCCBr)COC1CCCCO1.CC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCCSCCCCC(C)(C)CO.[Na+].[Na+].[SH-]
InChIInChI=1S/C26H50O4S.C16H34O2S.C13H25BrO2.2Na.H2S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;1-13(2,8-4-5-9-14)11-16-12-7-3-6-10-15-12;;;/h23-24H,5-22H2,1-4H3;17-18H,5-14H2,1-4H3;12H,3-11H2,1-2H3;;;1H2/q;;;2*+1;/p-1
InChIKeyOHYBCBHVOPSLMC-UHFFFAOYSA-M
MW1121.56 g/mol
LogP9.16
Rot. Bonds35

About disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide

disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide (PubChem CID 157116776) has the molecular formula C55H110BrNa2O8S3+ and a molecular weight of 1121.56 g/mol. Its IUPAC name is disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide.

Molecular Properties

Compound Namedisodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
PubChem CID157116776
Molecular FormulaC55H110BrNa2O8S3+
Molecular Weight1121.56 g/mol
Exact Mass1119.63
IUPAC Namedisodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
SMILESCC(C)(CCCCBr)COC1CCCCO1.CC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCCSCCCCC(C)(C)CO.[Na+].[Na+].[SH-]
InChIInChI=1S/C26H50O4S.C16H34O2S.C13H25BrO2.2Na.H2S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;1-13(2,8-4-5-9-14)11-16-12-7-3-6-10-15-12;;;/h23-24H,5-22H2,1-4H3;17-18H,5-14H2,1-4H3;12H,3-11H2,1-2H3;;;1H2/q;;;2*+1;/p-1
InChIKeyOHYBCBHVOPSLMC-UHFFFAOYSA-M
XLogP9.16
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.56
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide with MolForge

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Related Compounds

2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
CID 129364886
(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
CID 129382393
2-[3-[3-[3-(oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
CID 129363836
2-(12-bromododecoxy)oxane
CID 11078592
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
CID 88913892
CID 88913892

Frequently Asked Questions

What is the IUPAC name of disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide?
The IUPAC name of disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide (CID 157116776) is disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide.
What is the SMILES notation for disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide?
The canonical SMILES for disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide is CC(C)(CCCCBr)COC1CCCCO1.CC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCCSCCCCC(C)(C)CO.[Na+].[Na+].[SH-].
What is the InChIKey of disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide?
The InChIKey is OHYBCBHVOPSLMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H50O4S.C16H34O2S.C13H25BrO2.2Na.H2S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;1-13(2,8-4-5-9-14)11-16-12-7-3-6-10-15-12;;;/h23-24H,5-22H2,1-4H3;17-18H,5-14H2,1-4H3;12H,3-11H2,1-2H3;;;1H2/q;;;2*+1;/p-1.
What are the key properties of disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide?
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide has a molecular weight of 1121.56 g/mol, XLogP of 9.16, 35 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide is sourced from PubChem (CID 157116776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).