ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene

C21H31FS — CID 155735677

IUPACethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
SMILESCC.CC(C)c1cccc(F)c1.CSc1cccc(C(C)C)c1
InChIInChI=1S/C10H14S.C9H11F.C2H6/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-2/h4-8H,1-3H3;3-7H,1-2H3;1-2H3
InChIKeySOQPQRZBKIOALG-UHFFFAOYSA-N
MW334.54 g/mol
LogP7.51
Rot. Bonds3

About ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene

ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene (PubChem CID 155735677) has the molecular formula C21H31FS and a molecular weight of 334.54 g/mol. Its IUPAC name is ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
PubChem CID155735677
Molecular FormulaC21H31FS
Molecular Weight334.54 g/mol
Exact Mass334.21
IUPAC Nameethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
SMILESCC.CC(C)c1cccc(F)c1.CSc1cccc(C(C)C)c1
InChIInChI=1S/C10H14S.C9H11F.C2H6/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-2/h4-8H,1-3H3;3-7H,1-2H3;1-2H3
InChIKeySOQPQRZBKIOALG-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
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CID 164524639
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylpiperazine
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1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
ethane;N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 170709234
ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene
CID 154657963
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
triethyl-[(3-propan-2-ylphenyl)disulfanyl]azanium
CID 174730774
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
CID 134951772
CID 134951772
[amino-(3-propan-2-ylphenyl)sulfanylmethylidene]tungsten
CID 177108073

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene?
The IUPAC name of ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene (CID 155735677) is ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene?
The canonical SMILES for ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene is CC.CC(C)c1cccc(F)c1.CSc1cccc(C(C)C)c1.
What is the InChIKey of ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene?
The InChIKey is SOQPQRZBKIOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C9H11F.C2H6/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-2/h4-8H,1-3H3;3-7H,1-2H3;1-2H3.
What are the key properties of ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene?
ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene has a molecular weight of 334.54 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene is sourced from PubChem (CID 155735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).