(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene

C13H14OS — CID 167281413

IUPAC(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene
SMILESCC1C=CC=C(S(=O)c2ccccc2)C1
InChIInChI=1S/C13H14OS/c1-11-6-5-9-13(10-11)15(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHNODWBFFEIXXAA-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.27
Rot. Bonds2

About (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene

(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene (PubChem CID 167281413) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene.

Molecular Properties

Compound Name(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene
PubChem CID167281413
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene
SMILESCC1C=CC=C(S(=O)c2ccccc2)C1
InChIInChI=1S/C13H14OS/c1-11-6-5-9-13(10-11)15(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHNODWBFFEIXXAA-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene?
The IUPAC name of (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene (CID 167281413) is (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene.
What is the SMILES notation for (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene?
The canonical SMILES for (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene is CC1C=CC=C(S(=O)c2ccccc2)C1.
What is the InChIKey of (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene?
The InChIKey is HNODWBFFEIXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-11-6-5-9-13(10-11)15(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3.
What are the key properties of (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene?
(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene has a molecular weight of 218.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene is sourced from PubChem (CID 167281413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).