2-(propan-2-ylamino)ethanethiol

C5H13NS — CID 13460851

IUPAC2-(propan-2-ylamino)ethanethiol
SMILESCC(C)NCCS
InChIInChI=1S/C5H13NS/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyMMSCATVUMJBRJP-UHFFFAOYSA-N
MW119.23 g/mol
LogP0.91
Rot. Bonds3

About 2-(propan-2-ylamino)ethanethiol

2-(propan-2-ylamino)ethanethiol (PubChem CID 13460851) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 2-(propan-2-ylamino)ethanethiol.

Molecular Properties

Compound Name2-(propan-2-ylamino)ethanethiol
PubChem CID13460851
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name2-(propan-2-ylamino)ethanethiol
SMILESCC(C)NCCS
InChIInChI=1S/C5H13NS/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyMMSCATVUMJBRJP-UHFFFAOYSA-N
XLogP0.91
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)ethanethiol?
The IUPAC name of 2-(propan-2-ylamino)ethanethiol (CID 13460851) is 2-(propan-2-ylamino)ethanethiol.
What is the SMILES notation for 2-(propan-2-ylamino)ethanethiol?
The canonical SMILES for 2-(propan-2-ylamino)ethanethiol is CC(C)NCCS.
What is the InChIKey of 2-(propan-2-ylamino)ethanethiol?
The InChIKey is MMSCATVUMJBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(propan-2-ylamino)ethanethiol?
2-(propan-2-ylamino)ethanethiol has a molecular weight of 119.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)ethanethiol is sourced from PubChem (CID 13460851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).