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

C19H21Cl2NO3S — CID 118675690

IUPAC[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid
SMILESCCN(CC(c1ccc(Cl)c(Cl)c1)C(O)c1cccc(SC)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-3-22(19(24)25)11-15(12-7-8-16(20)17(21)10-12)18(23)13-5-4-6-14(9-13)26-2/h4-10,15,18,23H,3,11H2,1-2H3,(H,24,25)
InChIKeyDQVXDNFMCIAOQU-UHFFFAOYSA-N
MW414.35 g/mol
LogP5.53
Rot. Bonds7

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

[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid (PubChem CID 118675690) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid
PubChem CID118675690
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid
SMILESCCN(CC(c1ccc(Cl)c(Cl)c1)C(O)c1cccc(SC)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-3-22(19(24)25)11-15(12-7-8-16(20)17(21)10-12)18(23)13-5-4-6-14(9-13)26-2/h4-10,15,18,23H,3,11H2,1-2H3,(H,24,25)
InChIKeyDQVXDNFMCIAOQU-UHFFFAOYSA-N
XLogP5.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
CID 146772991
[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
CID 118675689
[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
CID 118675680
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
CID 158181302
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275
N,N-diethyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665943

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid (CID 118675690) is [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid is CCN(CC(c1ccc(Cl)c(Cl)c1)C(O)c1cccc(SC)c1)C(=O)O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid?
The InChIKey is DQVXDNFMCIAOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-3-22(19(24)25)11-15(12-7-8-16(20)17(21)10-12)18(23)13-5-4-6-14(9-13)26-2/h4-10,15,18,23H,3,11H2,1-2H3,(H,24,25).
What are the key properties of [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid?
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid has a molecular weight of 414.35 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid is sourced from PubChem (CID 118675690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).