2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene

C10H12ClFS — CID 112815536

IUPAC2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFS/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h3-4,6H,2,5,7H2,1H3
InChIKeyBRSCDRMFJXPVEL-UHFFFAOYSA-N
MW218.72 g/mol
LogP4.12
Rot. Bonds4

About 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene

2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene (PubChem CID 112815536) has the molecular formula C10H12ClFS and a molecular weight of 218.72 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
PubChem CID112815536
Molecular FormulaC10H12ClFS
Molecular Weight218.72 g/mol
Exact Mass218.03
IUPAC Name2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFS/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h3-4,6H,2,5,7H2,1H3
InChIKeyBRSCDRMFJXPVEL-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
CID 134058069
4-chloro-3-(propylsulfanylmethyl)aniline
CID 43350236
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 34946052
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
CID 102622032
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 134017055
1-(ethylsulfanylmethyl)-2,4-difluorobenzene
CID 91657273
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene (CID 112815536) is 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene is CCCSCc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene?
The InChIKey is BRSCDRMFJXPVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFS/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene?
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene has a molecular weight of 218.72 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 112815536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).