1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol

C5H12OS3 — CID 139922252

IUPAC1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
SMILESOC(CS)CSCCS
InChIInChI=1S/C5H12OS3/c6-5(3-8)4-9-2-1-7/h5-8H,1-4H2
InChIKeyDTJTUCKYDGTWIG-UHFFFAOYSA-N
MW184.35 g/mol
LogP0.94
Rot. Bonds5

About 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol

1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol (PubChem CID 139922252) has the molecular formula C5H12OS3 and a molecular weight of 184.35 g/mol. Its IUPAC name is 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
PubChem CID139922252
Molecular FormulaC5H12OS3
Molecular Weight184.35 g/mol
Exact Mass184.01
IUPAC Name1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
SMILESOC(CS)CSCCS
InChIInChI=1S/C5H12OS3/c6-5(3-8)4-9-2-1-7/h5-8H,1-4H2
InChIKeyDTJTUCKYDGTWIG-UHFFFAOYSA-N
XLogP0.94
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol?
The IUPAC name of 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol (CID 139922252) is 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol is OC(CS)CSCCS.
What is the InChIKey of 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol?
The InChIKey is DTJTUCKYDGTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS3/c6-5(3-8)4-9-2-1-7/h5-8H,1-4H2.
What are the key properties of 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol?
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol has a molecular weight of 184.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol is sourced from PubChem (CID 139922252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).