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

C13H18ClNOS — CID 114790542

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol
SMILESOC(CNC1CC1)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c14-11-3-1-10(2-4-11)8-17-9-13(16)7-15-12-5-6-12/h1-4,12-13,15-16H,5-9H2
InChIKeyPMULOMWEQBQIMM-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.69
Rot. Bonds7

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

1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol (PubChem CID 114790542) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol
PubChem CID114790542
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol
SMILESOC(CNC1CC1)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c14-11-3-1-10(2-4-11)8-17-9-13(16)7-15-12-5-6-12/h1-4,12-13,15-16H,5-9H2
InChIKeyPMULOMWEQBQIMM-UHFFFAOYSA-N
XLogP2.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 114790545
1-[(4-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol
CID 60635580
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
1-[(4-chlorophenyl)methoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 60909101
1-(5-chloro-2-fluorophenyl)-3-(cyclopropylamino)propan-2-ol
CID 103051132
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine
CID 115651668
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
N-[2-[(4-chlorophenyl)methyl]butyl]cyclopropanamine
CID 62531188
1-(4-bromophenyl)sulfanyl-3-(cyclopropylamino)propan-2-ol
CID 43345398
1-(4-chlorophenoxy)-3-(cyclooctylamino)propan-2-ol
CID 60635581
1-(4-chlorophenyl)-2-[(4-methylcyclohexyl)amino]ethanol
CID 60724617
(4-chlorophenyl)-[4-(2,3-dihydroxypropylamino)piperidin-1-yl]methanone
CID 154793754

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol (CID 114790542) is 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol is OC(CNC1CC1)CSCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol?
The InChIKey is PMULOMWEQBQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-11-3-1-10(2-4-11)8-17-9-13(16)7-15-12-5-6-12/h1-4,12-13,15-16H,5-9H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol?
1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol has a molecular weight of 271.81 g/mol, XLogP of 2.69, 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-(cyclopropylamino)propan-2-ol is sourced from PubChem (CID 114790542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).