1,1-bis(methylsulfanyl)propane-1-thiol

C5H12S3 — CID 174923915

IUPAC1,1-bis(methylsulfanyl)propane-1-thiol
SMILESCCC(S)(SC)SC
InChIInChI=1S/C5H12S3/c1-4-5(6,7-2)8-3/h6H,4H2,1-3H3
InChIKeyPGQJTBXETVYXMK-UHFFFAOYSA-N
MW168.35 g/mol
LogP2.71
Rot. Bonds3

About 1,1-bis(methylsulfanyl)propane-1-thiol

1,1-bis(methylsulfanyl)propane-1-thiol (PubChem CID 174923915) has the molecular formula C5H12S3 and a molecular weight of 168.35 g/mol. Its IUPAC name is 1,1-bis(methylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name1,1-bis(methylsulfanyl)propane-1-thiol
PubChem CID174923915
Molecular FormulaC5H12S3
Molecular Weight168.35 g/mol
Exact Mass168.01
IUPAC Name1,1-bis(methylsulfanyl)propane-1-thiol
SMILESCCC(S)(SC)SC
InChIInChI=1S/C5H12S3/c1-4-5(6,7-2)8-3/h6H,4H2,1-3H3
InChIKeyPGQJTBXETVYXMK-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-bis(methylsulfanyl)propane-1-thiol?
The IUPAC name of 1,1-bis(methylsulfanyl)propane-1-thiol (CID 174923915) is 1,1-bis(methylsulfanyl)propane-1-thiol.
What is the SMILES notation for 1,1-bis(methylsulfanyl)propane-1-thiol?
The canonical SMILES for 1,1-bis(methylsulfanyl)propane-1-thiol is CCC(S)(SC)SC.
What is the InChIKey of 1,1-bis(methylsulfanyl)propane-1-thiol?
The InChIKey is PGQJTBXETVYXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S3/c1-4-5(6,7-2)8-3/h6H,4H2,1-3H3.
What are the key properties of 1,1-bis(methylsulfanyl)propane-1-thiol?
1,1-bis(methylsulfanyl)propane-1-thiol has a molecular weight of 168.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfanyl)propane-1-thiol is sourced from PubChem (CID 174923915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).