2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine

C17H27NOS — CID 64658495

IUPAC2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NOS/c1-12-6-7-14(10-13(12)2)20(19)16-11-17(3,4)9-8-15(16)18-5/h6-7,10,15-16,18H,8-9,11H2,1-5H3
InChIKeyTVANZTCDTZGEAR-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.58
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine

2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64658495) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64658495
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NOS/c1-12-6-7-14(10-13(12)2)20(19)16-11-17(3,4)9-8-15(16)18-5/h6-7,10,15-16,18H,8-9,11H2,1-5H3
InChIKeyTVANZTCDTZGEAR-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine (CID 64658495) is 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1S(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is TVANZTCDTZGEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-12-6-7-14(10-13(12)2)20(19)16-11-17(3,4)9-8-15(16)18-5/h6-7,10,15-16,18H,8-9,11H2,1-5H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine?
2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfinyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64658495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).