1-(3-methylsulfanylphenyl)cycloheptene

C14H18S — CID 175668826

IUPAC1-(3-methylsulfanylphenyl)cycloheptene
SMILESCSc1cccc(C2=CCCCCC2)c1
InChIInChI=1S/C14H18S/c1-15-14-10-6-9-13(11-14)12-7-4-2-3-5-8-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyBBUZKWMVFKTIQF-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.76
Rot. Bonds2

About 1-(3-methylsulfanylphenyl)cycloheptene

1-(3-methylsulfanylphenyl)cycloheptene (PubChem CID 175668826) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)cycloheptene.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)cycloheptene
PubChem CID175668826
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name1-(3-methylsulfanylphenyl)cycloheptene
SMILESCSc1cccc(C2=CCCCCC2)c1
InChIInChI=1S/C14H18S/c1-15-14-10-6-9-13(11-14)12-7-4-2-3-5-8-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyBBUZKWMVFKTIQF-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)cycloheptene?
The IUPAC name of 1-(3-methylsulfanylphenyl)cycloheptene (CID 175668826) is 1-(3-methylsulfanylphenyl)cycloheptene.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)cycloheptene?
The canonical SMILES for 1-(3-methylsulfanylphenyl)cycloheptene is CSc1cccc(C2=CCCCCC2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)cycloheptene?
The InChIKey is BBUZKWMVFKTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-15-14-10-6-9-13(11-14)12-7-4-2-3-5-8-12/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 1-(3-methylsulfanylphenyl)cycloheptene?
1-(3-methylsulfanylphenyl)cycloheptene has a molecular weight of 218.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)cycloheptene is sourced from PubChem (CID 175668826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).