1-butoxy-4-methylidene-2-methylsulfonylcyclohexane

C12H22O3S — CID 91313885

IUPAC1-butoxy-4-methylidene-2-methylsulfonylcyclohexane
SMILESC=C1CCC(OCCCC)C(S(C)(=O)=O)C1
InChIInChI=1S/C12H22O3S/c1-4-5-8-15-11-7-6-10(2)9-12(11)16(3,13)14/h11-12H,2,4-9H2,1,3H3
InChIKeyGURLWTDUPUQORZ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.33
Rot. Bonds5

About 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane

1-butoxy-4-methylidene-2-methylsulfonylcyclohexane (PubChem CID 91313885) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-butoxy-4-methylidene-2-methylsulfonylcyclohexane
PubChem CID91313885
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-butoxy-4-methylidene-2-methylsulfonylcyclohexane
SMILESC=C1CCC(OCCCC)C(S(C)(=O)=O)C1
InChIInChI=1S/C12H22O3S/c1-4-5-8-15-11-7-6-10(2)9-12(11)16(3,13)14/h11-12H,2,4-9H2,1,3H3
InChIKeyGURLWTDUPUQORZ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methylidene-4-(2-methylsulfonylethoxy)cyclohexane
CID 91288542
cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
CID 122370018
1,2-dibutoxycyclohexane
CID 24962665
2-butoxy-4-methylideneoxolane
CID 86160912
2-butoxycyclobutan-1-ol
CID 123438323
(3R)-3-butoxy-1-methylsulfonylpiperidine
CID 134553424
2-butoxycyclohexan-1-amine
CID 43267617
1-ethylsulfonyl-4-methylidenecyclohexane
CID 90906328
1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
CID 18439127
5-butoxyazepan-3-one
CID 118248089
2-ethoxy-3-pentoxycyclobutan-1-one
CID 104675164
4-butoxypiperidine-1-carboxylic acid
CID 69380286

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane?
The IUPAC name of 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane (CID 91313885) is 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane.
What is the SMILES notation for 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane?
The canonical SMILES for 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane is C=C1CCC(OCCCC)C(S(C)(=O)=O)C1.
What is the InChIKey of 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane?
The InChIKey is GURLWTDUPUQORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-8-15-11-7-6-10(2)9-12(11)16(3,13)14/h11-12H,2,4-9H2,1,3H3.
What are the key properties of 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane?
1-butoxy-4-methylidene-2-methylsulfonylcyclohexane has a molecular weight of 246.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methylidene-2-methylsulfonylcyclohexane is sourced from PubChem (CID 91313885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).