1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol

C5H10F3NS — CID 146534906

IUPAC1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol
SMILESCC(S)N[C@@H](C)C(F)(F)F
InChIInChI=1S/C5H10F3NS/c1-3(5(6,7)8)9-4(2)10/h3-4,9-10H,1-2H3/t3-,4?/m0/s1
InChIKeyCPFOGZCREPOXSK-WUCPZUCCSA-N
MW173.20 g/mol
LogP1.80
Rot. Bonds2

About 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol

1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol (PubChem CID 146534906) has the molecular formula C5H10F3NS and a molecular weight of 173.20 g/mol. Its IUPAC name is 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol
PubChem CID146534906
Molecular FormulaC5H10F3NS
Molecular Weight173.20 g/mol
Exact Mass173.05
IUPAC Name1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol
SMILESCC(S)N[C@@H](C)C(F)(F)F
InChIInChI=1S/C5H10F3NS/c1-3(5(6,7)8)9-4(2)10/h3-4,9-10H,1-2H3/t3-,4?/m0/s1
InChIKeyCPFOGZCREPOXSK-WUCPZUCCSA-N
XLogP1.80
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol?
The IUPAC name of 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol (CID 146534906) is 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol.
What is the SMILES notation for 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol?
The canonical SMILES for 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol is CC(S)N[C@@H](C)C(F)(F)F.
What is the InChIKey of 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol?
The InChIKey is CPFOGZCREPOXSK-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H10F3NS/c1-3(5(6,7)8)9-4(2)10/h3-4,9-10H,1-2H3/t3-,4?/m0/s1.
What are the key properties of 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol?
1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol has a molecular weight of 173.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethanethiol is sourced from PubChem (CID 146534906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).