2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid

C18H26ClNO3S — CID 87209327

IUPAC2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid
SMILESCC(C)(C)C(CCN(CCc1ccccc1Cl)C(=O)O)SCC=O
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)16(24-13-12-21)9-11-20(17(22)23)10-8-14-6-4-5-7-15(14)19/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,23)
InChIKeyVELWJGAWGJNSDX-UHFFFAOYSA-N
MW371.93 g/mol
LogP4.60
Rot. Bonds9

About 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid

2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid (PubChem CID 87209327) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid
PubChem CID87209327
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Name2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid
SMILESCC(C)(C)C(CCN(CCc1ccccc1Cl)C(=O)O)SCC=O
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)16(24-13-12-21)9-11-20(17(22)23)10-8-14-6-4-5-7-15(14)19/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,23)
InChIKeyVELWJGAWGJNSDX-UHFFFAOYSA-N
XLogP4.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220427
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-(2-methylphenyl)ethyl-propylcarbamic acid
CID 144705989
(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane
CID 143386207
2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid
CID 69076678
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
CID 144705758
[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate
CID 90950449
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid?
The IUPAC name of 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid (CID 87209327) is 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid.
What is the SMILES notation for 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid?
The canonical SMILES for 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid is CC(C)(C)C(CCN(CCc1ccccc1Cl)C(=O)O)SCC=O.
What is the InChIKey of 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid?
The InChIKey is VELWJGAWGJNSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3S/c1-18(2,3)16(24-13-12-21)9-11-20(17(22)23)10-8-14-6-4-5-7-15(14)19/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,23).
What are the key properties of 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid?
2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid has a molecular weight of 371.93 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid is sourced from PubChem (CID 87209327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).