1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol

C13H20ClNOS — CID 114790545

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-10(2)15-7-13(16)9-17-8-11-3-5-12(14)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyJCWCSGRQBPMRIA-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.93
Rot. Bonds7

About 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol

1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 114790545) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID114790545
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-10(2)15-7-13(16)9-17-8-11-3-5-12(14)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyJCWCSGRQBPMRIA-UHFFFAOYSA-N
XLogP2.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol
CID 114790542
1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 55112688
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219
4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 114792920
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
2-[(4-chlorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 65125262
1-(2-fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
CID 114792583

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol (CID 114790545) is 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is JCWCSGRQBPMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)15-7-13(16)9-17-8-11-3-5-12(14)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 273.83 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 114790545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).