2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide

C11H13ClFNOS — CID 100538896

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNOS/c1-14(2)11(15)7-16-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyMCDHOUZSCVXBGP-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.80
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide (PubChem CID 100538896) has the molecular formula C11H13ClFNOS and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide
PubChem CID100538896
Molecular FormulaC11H13ClFNOS
Molecular Weight261.75 g/mol
Exact Mass261.04
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNOS/c1-14(2)11(15)7-16-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyMCDHOUZSCVXBGP-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Thiobencarb
CID 34192
2-{[(4-Chlorophenyl)methyl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
CID 875589
1-{[(4-Chlorobenzyl)thio]acetyl}-4-methylpiperidine
CID 882512
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-isopropylacetamide
CID 838666
2-[(2,6-dichlorobenzyl)sulfanyl]-N,N-dimethylacetamide
CID 900355
2-(Bis(4-chlorophenyl)methylthio)-N,N-dimethylacetamide
CID 53320105
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2804916
(+/-)-2-(Bis(4-chlorophenyl)methylsulfinyl)-N,N-dimethylacetamide
CID 53318785
S-(4-Chlorobenzyl)-N,N-dimethylthiocarbamate
CID 186173
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]acetamide
CID 961808
2-[(4-chlorobenzyl)thio]-N-isopropylacetamide
CID 846844

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide (CID 100538896) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSCc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide?
The InChIKey is MCDHOUZSCVXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS/c1-14(2)11(15)7-16-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide has a molecular weight of 261.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 100538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).