2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid

C16H34O4S6 — CID 174363063

IUPAC2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid
SMILESCCCC(CS(=O)O)C(C)CSSCCSSCC(C)C(C)CS(=O)O
InChIInChI=1S/C16H34O4S6/c1-5-6-16(12-26(19)20)14(3)10-24-22-8-7-21-23-9-13(2)15(4)11-25(17)18/h13-16H,5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyKXEPVZSQPPVBAH-UHFFFAOYSA-N
MW482.85 g/mol
LogP5.52
Rot. Bonds17

About 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid

2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid (PubChem CID 174363063) has the molecular formula C16H34O4S6 and a molecular weight of 482.85 g/mol. Its IUPAC name is 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid.

Molecular Properties

Compound Name2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid
PubChem CID174363063
Molecular FormulaC16H34O4S6
Molecular Weight482.85 g/mol
Exact Mass482.08
IUPAC Name2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid
SMILESCCCC(CS(=O)O)C(C)CSSCCSSCC(C)C(C)CS(=O)O
InChIInChI=1S/C16H34O4S6/c1-5-6-16(12-26(19)20)14(3)10-24-22-8-7-21-23-9-13(2)15(4)11-25(17)18/h13-16H,5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyKXEPVZSQPPVBAH-UHFFFAOYSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid with MolForge

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Related Compounds

(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid
CID 161372702
2-aminohexane-1-sulfinic acid
CID 175539122
4,5-diethyloctane
CID 519254
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284669
2-methyl-3-propyldecane-1,10-diol
CID 87292989
(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358081
2-(sulfinomethyl)hexanoic acid
CID 174372022
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
butane-2-sulfinic acid
CID 12672761
4-methyloctane-1-sulfinic acid
CID 174406360
decane-4-sulfinic acid
CID 57421684

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid?
The IUPAC name of 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid (CID 174363063) is 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid.
What is the SMILES notation for 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid?
The canonical SMILES for 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid is CCCC(CS(=O)O)C(C)CSSCCSSCC(C)C(C)CS(=O)O.
What is the InChIKey of 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid?
The InChIKey is KXEPVZSQPPVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S6/c1-5-6-16(12-26(19)20)14(3)10-24-22-8-7-21-23-9-13(2)15(4)11-25(17)18/h13-16H,5-12H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid?
2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid has a molecular weight of 482.85 g/mol, XLogP of 5.52, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid is sourced from PubChem (CID 174363063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).