4,5-bis(sulfanyl)pentan-1-ol

C5H12OS2 — CID 11564506

IUPAC4,5-bis(sulfanyl)pentan-1-ol
SMILESOCCCC(S)CS
InChIInChI=1S/C5H12OS2/c6-3-1-2-5(8)4-7/h5-8H,1-4H2
InChIKeyNTNQFPWYNCBSAC-UHFFFAOYSA-N
MW152.28 g/mol
LogP0.99
Rot. Bonds4

About 4,5-bis(sulfanyl)pentan-1-ol

4,5-bis(sulfanyl)pentan-1-ol (PubChem CID 11564506) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 4,5-bis(sulfanyl)pentan-1-ol.

Molecular Properties

Compound Name4,5-bis(sulfanyl)pentan-1-ol
PubChem CID11564506
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name4,5-bis(sulfanyl)pentan-1-ol
SMILESOCCCC(S)CS
InChIInChI=1S/C5H12OS2/c6-3-1-2-5(8)4-7/h5-8H,1-4H2
InChIKeyNTNQFPWYNCBSAC-UHFFFAOYSA-N
XLogP0.99
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimercaprol
CID 3080
3-Mercaptohexanol
CID 521348
3-Sulfanylpentan-1-ol
CID 480012
6-Mercapto-1-hexanol
CID 560126
Dimercaprol, (S)-
CID 3246063
4-Sulfanylbutan-1-ol
CID 548261
3-Sulfanylbutan-1-ol
CID 6430893
1,4-Butanediol, 2,3-dimercapto-
CID 474210
Dimercaprol, (R)-
CID 6971262
4-Sulfanylpentan-1-ol
CID 22764069
1,3-Bis(sulfanyl)propan-1-ol
CID 177591
3-Mercaptohexanol, (S)-
CID 7162054

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(sulfanyl)pentan-1-ol?
The IUPAC name of 4,5-bis(sulfanyl)pentan-1-ol (CID 11564506) is 4,5-bis(sulfanyl)pentan-1-ol.
What is the SMILES notation for 4,5-bis(sulfanyl)pentan-1-ol?
The canonical SMILES for 4,5-bis(sulfanyl)pentan-1-ol is OCCCC(S)CS.
What is the InChIKey of 4,5-bis(sulfanyl)pentan-1-ol?
The InChIKey is NTNQFPWYNCBSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c6-3-1-2-5(8)4-7/h5-8H,1-4H2.
What are the key properties of 4,5-bis(sulfanyl)pentan-1-ol?
4,5-bis(sulfanyl)pentan-1-ol has a molecular weight of 152.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(sulfanyl)pentan-1-ol is sourced from PubChem (CID 11564506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).