1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene

C14H18O2S — CID 70037465

IUPAC1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene
SMILESCC1CCCC=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18O2S/c1-11-5-3-4-6-14(11)12-7-9-13(10-8-12)17(2,15)16/h6-11H,3-5H2,1-2H3
InChIKeyBHUDNQCBJJMLLT-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.29
Rot. Bonds2

About 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene

1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene (PubChem CID 70037465) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene
PubChem CID70037465
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene
SMILESCC1CCCC=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18O2S/c1-11-5-3-4-6-14(11)12-7-9-13(10-8-12)17(2,15)16/h6-11H,3-5H2,1-2H3
InChIKeyBHUDNQCBJJMLLT-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene (CID 70037465) is 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene is CC1CCCC=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene?
The InChIKey is BHUDNQCBJJMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-5-3-4-6-14(11)12-7-9-13(10-8-12)17(2,15)16/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene?
1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene has a molecular weight of 250.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylcyclohexen-1-yl)-4-methylsulfonylbenzene is sourced from PubChem (CID 70037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).