2-sulfanylpentane-1,1,1,2-tetrol

C5H12O4S — CID 87259003

IUPAC2-sulfanylpentane-1,1,1,2-tetrol
SMILESCCCC(O)(S)C(O)(O)O
InChIInChI=1S/C5H12O4S/c1-2-3-4(6,10)5(7,8)9/h6-10H,2-3H2,1H3
InChIKeySHBBDYUKUWXBOP-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.96
Rot. Bonds3

About 2-sulfanylpentane-1,1,1,2-tetrol

2-sulfanylpentane-1,1,1,2-tetrol (PubChem CID 87259003) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 2-sulfanylpentane-1,1,1,2-tetrol.

Molecular Properties

Compound Name2-sulfanylpentane-1,1,1,2-tetrol
PubChem CID87259003
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name2-sulfanylpentane-1,1,1,2-tetrol
SMILESCCCC(O)(S)C(O)(O)O
InChIInChI=1S/C5H12O4S/c1-2-3-4(6,10)5(7,8)9/h6-10H,2-3H2,1H3
InChIKeySHBBDYUKUWXBOP-UHFFFAOYSA-N
XLogP-0.96
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-sulfanylpentane-1,1,1,2-tetrol?
The IUPAC name of 2-sulfanylpentane-1,1,1,2-tetrol (CID 87259003) is 2-sulfanylpentane-1,1,1,2-tetrol.
What is the SMILES notation for 2-sulfanylpentane-1,1,1,2-tetrol?
The canonical SMILES for 2-sulfanylpentane-1,1,1,2-tetrol is CCCC(O)(S)C(O)(O)O.
What is the InChIKey of 2-sulfanylpentane-1,1,1,2-tetrol?
The InChIKey is SHBBDYUKUWXBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-2-3-4(6,10)5(7,8)9/h6-10H,2-3H2,1H3.
What are the key properties of 2-sulfanylpentane-1,1,1,2-tetrol?
2-sulfanylpentane-1,1,1,2-tetrol has a molecular weight of 168.21 g/mol, XLogP of -0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpentane-1,1,1,2-tetrol is sourced from PubChem (CID 87259003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).