1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene

C11H14ClFS — CID 142501814

IUPAC1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene
SMILESCC(C)CCSc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H14ClFS/c1-8(2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFOSSDFAQZRQNOW-UHFFFAOYSA-N
MW232.75 g/mol
LogP4.62
Rot. Bonds4

About 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene

1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene (PubChem CID 142501814) has the molecular formula C11H14ClFS and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene
PubChem CID142501814
Molecular FormulaC11H14ClFS
Molecular Weight232.75 g/mol
Exact Mass232.05
IUPAC Name1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene
SMILESCC(C)CCSc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H14ClFS/c1-8(2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFOSSDFAQZRQNOW-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]-N-ethylethanamine
CID 107750950
1-chloro-2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]benzene
CID 91656594
1-chloro-2-fluoro-4-[(2-fluorophenyl)methylsulfanyl]benzene
CID 91658064
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene (CID 142501814) is 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene is CC(C)CCSc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene?
The InChIKey is FOSSDFAQZRQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFS/c1-8(2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene?
1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene has a molecular weight of 232.75 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene is sourced from PubChem (CID 142501814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).