5-sulfanylpentane-1,1-diol

C5H12O2S — CID 54308366

IUPAC5-sulfanylpentane-1,1-diol
SMILESOC(O)CCCCS
InChIInChI=1S/C5H12O2S/c6-5(7)3-1-2-4-8/h5-8H,1-4H2
InChIKeySJDCMJPTHDAJCW-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.40
Rot. Bonds4

About 5-sulfanylpentane-1,1-diol

5-sulfanylpentane-1,1-diol (PubChem CID 54308366) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 5-sulfanylpentane-1,1-diol.

Molecular Properties

Compound Name5-sulfanylpentane-1,1-diol
PubChem CID54308366
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name5-sulfanylpentane-1,1-diol
SMILESOC(O)CCCCS
InChIInChI=1S/C5H12O2S/c6-5(7)3-1-2-4-8/h5-8H,1-4H2
InChIKeySJDCMJPTHDAJCW-UHFFFAOYSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylpentane-1,1-diol?
The IUPAC name of 5-sulfanylpentane-1,1-diol (CID 54308366) is 5-sulfanylpentane-1,1-diol.
What is the SMILES notation for 5-sulfanylpentane-1,1-diol?
The canonical SMILES for 5-sulfanylpentane-1,1-diol is OC(O)CCCCS.
What is the InChIKey of 5-sulfanylpentane-1,1-diol?
The InChIKey is SJDCMJPTHDAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c6-5(7)3-1-2-4-8/h5-8H,1-4H2.
What are the key properties of 5-sulfanylpentane-1,1-diol?
5-sulfanylpentane-1,1-diol has a molecular weight of 136.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylpentane-1,1-diol is sourced from PubChem (CID 54308366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).