1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene

C13H20S — CID 100940159

IUPAC1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene
SMILESCCSc1cccc(C(C)CC)c1C
InChIInChI=1S/C13H20S/c1-5-10(3)12-8-7-9-13(11(12)4)14-6-2/h7-10H,5-6H2,1-4H3
InChIKeyQTZFZUJKFBQMSE-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.62
Rot. Bonds4

About 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene

1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene (PubChem CID 100940159) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene
PubChem CID100940159
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene
SMILESCCSc1cccc(C(C)CC)c1C
InChIInChI=1S/C13H20S/c1-5-10(3)12-8-7-9-13(11(12)4)14-6-2/h7-10H,5-6H2,1-4H3
InChIKeyQTZFZUJKFBQMSE-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 ≤ 500208.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
1-butan-2-yl-2-[(2-butan-2-ylphenyl)disulfanyl]benzene
CID 87179249
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
1-ethylsulfanyl-2-fluoro-3-methylbenzene
CID 91876383
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
chloro-(2-ethylsulfanylphenyl)methanamine
CID 174741765
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
8-ethylsulfanyl-1,2-dimethylnaphthalene
CID 154317333
(2-butan-2-yl-6-methylphenyl)methanamine;ethane
CID 143860612
4-(3-butan-2-yl-2-methylphenyl)-1H-pyrazole
CID 155741527
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-butyl-1-ethylsulfanyl-3-methylbenzene
CID 100940163

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene?
The IUPAC name of 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene (CID 100940159) is 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene.
What is the SMILES notation for 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene?
The canonical SMILES for 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene is CCSc1cccc(C(C)CC)c1C.
What is the InChIKey of 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene?
The InChIKey is QTZFZUJKFBQMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-5-10(3)12-8-7-9-13(11(12)4)14-6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene?
1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene has a molecular weight of 208.37 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-butan-2-yl-3-ethylsulfanyl-2-methylbenzene is sourced from PubChem (CID 100940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).