2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid

C14H19Cl2NO3S — CID 69076678

IUPAC2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid
SMILESO=C(O)N(CCSCCCO)CCc1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,18H,2,5-10H2,(H,19,20)
InChIKeyLZPTVRDBDMZTHO-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.63
Rot. Bonds9

About 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid

2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid (PubChem CID 69076678) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid
PubChem CID69076678
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid
SMILESO=C(O)N(CCSCCCO)CCc1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,18H,2,5-10H2,(H,19,20)
InChIKeyLZPTVRDBDMZTHO-UHFFFAOYSA-N
XLogP3.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid
CID 69076400
1,11-bis(2,3-dichlorophenyl)undecan-6-one
CID 70291531
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
1-butyl-1-[(2,3-dichlorophenyl)methyl]urea
CID 118625499
[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate
CID 91308685
2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
CID 91555757
2-(2,3-dichlorophenyl)-N-ethyl-N-methylethanamine
CID 167249773
2-(2-chlorophenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220427
1,2-dichloro-3-(2-phenylethyl)benzene
CID 139886984
3-(2,3-dichlorophenyl)-N-phenylpropanamide
CID 38885504
2-[(2,3-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060982

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid?
The IUPAC name of 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid (CID 69076678) is 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid.
What is the SMILES notation for 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid?
The canonical SMILES for 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid is O=C(O)N(CCSCCCO)CCc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid?
The InChIKey is LZPTVRDBDMZTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,18H,2,5-10H2,(H,19,20).
What are the key properties of 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid?
2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid has a molecular weight of 352.28 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid is sourced from PubChem (CID 69076678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).