4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane

C13H26O2S — CID 176767659

IUPAC4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane
SMILESCC(C)C1(C(C)C)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H26O2S/c1-10(2)13(11(3)4)8-6-12(7-9-13)16(5,14)15/h10-12H,6-9H2,1-5H3
InChIKeyBXCPKKYYOFXAPY-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.27
Rot. Bonds3

About 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane

4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane (PubChem CID 176767659) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane.

Molecular Properties

Compound Name4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane
PubChem CID176767659
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane
SMILESCC(C)C1(C(C)C)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H26O2S/c1-10(2)13(11(3)4)8-6-12(7-9-13)16(5,14)15/h10-12H,6-9H2,1-5H3
InChIKeyBXCPKKYYOFXAPY-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
(1R)-1-(4-methylsulfonylcyclohexyl)ethanol
CID 166828331
1-butan-2-yl-4-methylsulfonylpiperidine
CID 121183044
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 158001531
1,1-di(propan-2-yl)cyclopentane;propan-2-ylcyclopentane
CID 167644574
1,1-di(propan-2-yl)cycloheptane
CID 23589303
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
cis-(1S,3S)-1-(aminomethyl)-3-methylsulfonylcyclopentan-1-amine
CID 99997527
(3R)-1-methylsulfonyl-3-propan-2-yloxycyclopentane
CID 121261761
1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol
CID 167239749

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane?
The IUPAC name of 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane (CID 176767659) is 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane.
What is the SMILES notation for 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane?
The canonical SMILES for 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane is CC(C)C1(C(C)C)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane?
The InChIKey is BXCPKKYYOFXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-10(2)13(11(3)4)8-6-12(7-9-13)16(5,14)15/h10-12H,6-9H2,1-5H3.
What are the key properties of 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane?
4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane has a molecular weight of 246.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane is sourced from PubChem (CID 176767659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).