1,2-bis(sulfanyl)hexane-1,6-diol

C6H14O2S2 — CID 175360461

IUPAC1,2-bis(sulfanyl)hexane-1,6-diol
SMILESOCCCCC(S)C(O)S
InChIInChI=1S/C6H14O2S2/c7-4-2-1-3-5(9)6(8)10/h5-10H,1-4H2
InChIKeyQVCRZTFWKSBMTE-UHFFFAOYSA-N
MW182.31 g/mol
LogP0.70
Rot. Bonds5

About 1,2-bis(sulfanyl)hexane-1,6-diol

1,2-bis(sulfanyl)hexane-1,6-diol (PubChem CID 175360461) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1,2-bis(sulfanyl)hexane-1,6-diol.

Molecular Properties

Compound Name1,2-bis(sulfanyl)hexane-1,6-diol
PubChem CID175360461
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name1,2-bis(sulfanyl)hexane-1,6-diol
SMILESOCCCCC(S)C(O)S
InChIInChI=1S/C6H14O2S2/c7-4-2-1-3-5(9)6(8)10/h5-10H,1-4H2
InChIKeyQVCRZTFWKSBMTE-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-sulfanylpentane-1,5-diol
CID 57040423
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
hexadecane-1,8,16-triol
CID 11403100
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
6-sulfanylhexane-1,5-diol
CID 87070594
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514
tridecane-1,4,5,13-tetrol
CID 57164237
tridecane-1,4,13-triol
CID 90439734
(10S)-undecane-1,10-diol
CID 129382222
hexadecane-1,3,16-triol
CID 90439794
henicosane-1,20-diol
CID 86247204

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(sulfanyl)hexane-1,6-diol?
The IUPAC name of 1,2-bis(sulfanyl)hexane-1,6-diol (CID 175360461) is 1,2-bis(sulfanyl)hexane-1,6-diol.
What is the SMILES notation for 1,2-bis(sulfanyl)hexane-1,6-diol?
The canonical SMILES for 1,2-bis(sulfanyl)hexane-1,6-diol is OCCCCC(S)C(O)S.
What is the InChIKey of 1,2-bis(sulfanyl)hexane-1,6-diol?
The InChIKey is QVCRZTFWKSBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c7-4-2-1-3-5(9)6(8)10/h5-10H,1-4H2.
What are the key properties of 1,2-bis(sulfanyl)hexane-1,6-diol?
1,2-bis(sulfanyl)hexane-1,6-diol has a molecular weight of 182.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(sulfanyl)hexane-1,6-diol is sourced from PubChem (CID 175360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).