[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid

C18H19Cl2NO3S — CID 118675680

IUPAC[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
SMILESCSc1ccccc1[C@@H](O)[C@H](CN(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-21(18(23)24)10-13(11-7-8-14(19)15(20)9-11)17(22)12-5-3-4-6-16(12)25-2/h3-9,13,17,22H,10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyFLDJJKVLJSVOBF-CXAGYDPISA-N
MW400.33 g/mol
LogP5.14
Rot. Bonds6

About [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid

[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid (PubChem CID 118675680) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
PubChem CID118675680
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
SMILESCSc1ccccc1[C@@H](O)[C@H](CN(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-21(18(23)24)10-13(11-7-8-14(19)15(20)9-11)17(22)12-5-3-4-6-16(12)25-2/h3-9,13,17,22H,10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyFLDJJKVLJSVOBF-CXAGYDPISA-N
XLogP5.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 118675659
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid
CID 118675690
3-amino-2-(3,4-dichlorophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65190727
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propyl]carbamic acid
CID 118675649
1-(3,4-dichlorophenyl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 79215705
[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
CID 118675689
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate
CID 118675452
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid?
The IUPAC name of [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid (CID 118675680) is [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid.
What is the SMILES notation for [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid?
The canonical SMILES for [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid is CSc1ccccc1[C@@H](O)[C@H](CN(C)C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid?
The InChIKey is FLDJJKVLJSVOBF-CXAGYDPISA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-21(18(23)24)10-13(11-7-8-14(19)15(20)9-11)17(22)12-5-3-4-6-16(12)25-2/h3-9,13,17,22H,10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid?
[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid has a molecular weight of 400.33 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid is sourced from PubChem (CID 118675680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).