2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C14H17ClFNO2S — CID 133200042

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1F)NCC1CCCO1
InChIInChI=1S/C14H17ClFNO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(18)17-7-12-2-1-5-19-12/h3-4,6,12H,1-2,5,7-9H2,(H,17,18)
InChIKeyISOJOQGRMWVWFS-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.01
Rot. Bonds6

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 133200042) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID133200042
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1F)NCC1CCCO1
InChIInChI=1S/C14H17ClFNO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(18)17-7-12-2-1-5-19-12/h3-4,6,12H,1-2,5,7-9H2,(H,17,18)
InChIKeyISOJOQGRMWVWFS-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 100684521
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 108994371
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
N-[(2,4-dichlorophenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119674688
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
3-(2,5-dichloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015968

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 133200042) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSCc1ccc(Cl)cc1F)NCC1CCCO1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ISOJOQGRMWVWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(18)17-7-12-2-1-5-19-12/h3-4,6,12H,1-2,5,7-9H2,(H,17,18).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 317.81 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 133200042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).