propane-2-thiol

C3H8S — CID 6364

IUPACpropane-2-thiol
SMILESCC(C)S
InChIInChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChIKeyKJRCEJOSASVSRA-UHFFFAOYSA-N
MW76.16 g/mol
LogP1.32
Rot. Bonds

About propane-2-thiol

propane-2-thiol (PubChem CID 6364) has the molecular formula C3H8S and a molecular weight of 76.16 g/mol. Its IUPAC name is propane-2-thiol.

Molecular Properties

Compound Namepropane-2-thiol
PubChem CID6364
Molecular FormulaC3H8S
Molecular Weight76.16 g/mol
Exact Mass76.03
IUPAC Namepropane-2-thiol
SMILESCC(C)S
InChIInChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChIKeyKJRCEJOSASVSRA-UHFFFAOYSA-N
XLogP1.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butanethiol
CID 8012
Ethanethiol
CID 6343
Propyl mercaptan
CID 7848
2-Butanethiol
CID 10560
1,3-Propanedithiol
CID 8013
1-Pentanethiol
CID 8067
2,3-Butanedithiol
CID 548353
2,3-Dimercaptopropane
CID 61217
1,2-Butanedithiol
CID 61829
2-Pentanethiol
CID 62424
3-Pentanethiol
CID 69220
1,3-Butanedithiol
CID 520119

Frequently Asked Questions

What is the IUPAC name of propane-2-thiol?
The IUPAC name of propane-2-thiol (CID 6364) is propane-2-thiol.
What is the SMILES notation for propane-2-thiol?
The canonical SMILES for propane-2-thiol is CC(C)S.
What is the InChIKey of propane-2-thiol?
The InChIKey is KJRCEJOSASVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3.
What are the key properties of propane-2-thiol?
propane-2-thiol has a molecular weight of 76.16 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane-2-thiol is sourced from PubChem (CID 6364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).