1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane

C13H20ClFS — CID 142240815

IUPAC1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane
SMILESCC.CCC(C)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClFS.C2H6/c1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-2/h4-8,11H,3H2,1-2H3;1-2H3
InChIKeyHWGYKEFZXVZDOZ-UHFFFAOYSA-N
MW262.82 g/mol
LogP5.80
Rot. Bonds4

About 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane

1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane (PubChem CID 142240815) has the molecular formula C13H20ClFS and a molecular weight of 262.82 g/mol. Its IUPAC name is 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane.

Molecular Properties

Compound Name1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane
PubChem CID142240815
Molecular FormulaC13H20ClFS
Molecular Weight262.82 g/mol
Exact Mass262.10
IUPAC Name1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane
SMILESCC.CCC(C)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClFS.C2H6/c1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-2/h4-8,11H,3H2,1-2H3;1-2H3
InChIKeyHWGYKEFZXVZDOZ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.82
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-(1-chloropropylsulfanyl)benzene
CID 10036440
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene
CID 10998347
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
CID 171265293
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
1-chloro-4-(dichloromethylsulfanyl)benzene
CID 15869632
1-chloro-4-(1-fluoro-2-phenoxyethyl)sulfanylbenzene
CID 139914136

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane?
The IUPAC name of 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane (CID 142240815) is 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane.
What is the SMILES notation for 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane?
The canonical SMILES for 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane is CC.CCC(C)C(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane?
The InChIKey is HWGYKEFZXVZDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFS.C2H6/c1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-2/h4-8,11H,3H2,1-2H3;1-2H3.
What are the key properties of 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane?
1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane has a molecular weight of 262.82 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-fluoro-2-methylbutyl)sulfanylbenzene;ethane is sourced from PubChem (CID 142240815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).