1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol

C12H18ClNOS — CID 111437026

IUPAC1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-12(15,9-16-2)8-14-7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyIJNIVENZSJJTSV-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.54
Rot. Bonds6

About 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 111437026) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID111437026
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-12(15,9-16-2)8-14-7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyIJNIVENZSJJTSV-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3-chlorophenyl)methylamino]-3-(4-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 7222054
1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984177
3-[[(3-chlorophenyl)methylamino]methyl]pentan-3-ol
CID 62059723
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437022
(2R)-1-[(4-chlorophenyl)methylamino]-3-(3-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 7222061
3-(3-chlorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropanamide
CID 111975796
N-[(3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941490
N-[(3-chlorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656052
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000
N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide
CID 136805792

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 111437026) is 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is IJNIVENZSJJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-12(15,9-16-2)8-14-7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 259.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 111437026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).