2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide

C14H20ClNOS — CID 78771093

IUPAC2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSC(C)(C)C
InChIInChI=1S/C14H20ClNOS/c1-14(2,3)18-10-13(17)16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeySUMAYYJWDPDBMK-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.83
Rot. Bonds4

About 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide

2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 78771093) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
PubChem CID78771093
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSC(C)(C)C
InChIInChI=1S/C14H20ClNOS/c1-14(2,3)18-10-13(17)16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeySUMAYYJWDPDBMK-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66216849
N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 66136572
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
2-[2-aminoethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 62688638
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide (CID 78771093) is 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(Cl)c1)C(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is SUMAYYJWDPDBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-14(2,3)18-10-13(17)16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 285.84 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 78771093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).