2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol

C12H26O3S2 — CID 90122482

IUPAC2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol
SMILESCC(CCCS)(CCCS)C(CO)(CO)CO
InChIInChI=1S/C12H26O3S2/c1-11(4-2-6-16,5-3-7-17)12(8-13,9-14)10-15/h13-17H,2-10H2,1H3
InChIKeyWIDRRUDRYGUQRO-UHFFFAOYSA-N
MW282.47 g/mol
LogP1.38
Rot. Bonds10

About 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol

2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol (PubChem CID 90122482) has the molecular formula C12H26O3S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol
PubChem CID90122482
Molecular FormulaC12H26O3S2
Molecular Weight282.47 g/mol
Exact Mass282.13
IUPAC Name2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol
SMILESCC(CCCS)(CCCS)C(CO)(CO)CO
InChIInChI=1S/C12H26O3S2/c1-11(4-2-6-16,5-3-7-17)12(8-13,9-14)10-15/h13-17H,2-10H2,1H3
InChIKeyWIDRRUDRYGUQRO-UHFFFAOYSA-N
XLogP1.38
TPSA60.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
9,9-dimethyldecane-1-thiol
CID 522495
3,3-diethoxy-6-sulfanylhexan-1-ol
CID 91147658
5,5-difluorohexane-1-thiol
CID 87058884
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302
2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol
CID 87177951
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
ethanol;11-sulfanylundecan-1-ol
CID 175180301
2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
CID 175377190
dodecane-1-thiol;ethanol
CID 87337788
ethanol;tetradecane-1-thiol
CID 174895304

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol (CID 90122482) is 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol is CC(CCCS)(CCCS)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol?
The InChIKey is WIDRRUDRYGUQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S2/c1-11(4-2-6-16,5-3-7-17)12(8-13,9-14)10-15/h13-17H,2-10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol?
2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol has a molecular weight of 282.47 g/mol, XLogP of 1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol is sourced from PubChem (CID 90122482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).