2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile

C13H23NOS — CID 64690056

IUPAC2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)C(C)CC)C1
InChIInChI=1S/C13H23NOS/c1-4-10(3)16(15)13-8-11(5-2)6-7-12(13)9-14/h10-13H,4-8H2,1-3H3
InChIKeyVRPNAHDPGQNOJY-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.25
Rot. Bonds4

About 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile

2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile (PubChem CID 64690056) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile
PubChem CID64690056
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)C(C)CC)C1
InChIInChI=1S/C13H23NOS/c1-4-10(3)16(15)13-8-11(5-2)6-7-12(13)9-14/h10-13H,4-8H2,1-3H3
InChIKeyVRPNAHDPGQNOJY-UHFFFAOYSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile (CID 64690056) is 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)C(C)CC)C1.
What is the InChIKey of 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is VRPNAHDPGQNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-4-10(3)16(15)13-8-11(5-2)6-7-12(13)9-14/h10-13H,4-8H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 241.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64690056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).