2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine

C16H24ClNOS — CID 114792237

IUPAC2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(S(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24ClNOS/c1-11(2)13-5-8-15(18)16(9-13)20(19)10-12-3-6-14(17)7-4-12/h3-4,6-7,11,13,15-16H,5,8-10,18H2,1-2H3
InChIKeyJUAKKBXYJVBUGS-UHFFFAOYSA-N
MW313.89 g/mol
LogP3.74
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine

2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 114792237) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID114792237
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(S(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24ClNOS/c1-11(2)13-5-8-15(18)16(9-13)20(19)10-12-3-6-14(17)7-4-12/h3-4,6-7,11,13,15-16H,5,8-10,18H2,1-2H3
InChIKeyJUAKKBXYJVBUGS-UHFFFAOYSA-N
XLogP3.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4S)-2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 99949065
2-ethylsulfinyl-4-propan-2-ylcyclohexan-1-amine
CID 64652738
2-(3-methylbutylsulfinyl)-4-propan-2-ylcyclohexan-1-amine
CID 107760465
2-(2-methylsulfonylethylsulfinyl)-4-propan-2-ylcyclohexan-1-amine
CID 64676309
2-[(4-chlorophenyl)methylsulfinyl]-N-methylcyclopentan-1-amine
CID 114792156
3-[(4-chlorophenyl)methylsulfinyl]-N-ethyloxan-4-amine
CID 114792190
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63401105
N-[1-(4-chlorophenyl)propan-2-yl]-4-propan-2-ylcyclohexan-1-amine
CID 63428446
2-benzylsulfinylcyclohexan-1-amine
CID 64660290
5-[(4-chlorophenyl)methylsulfinyl]-N-ethyl-2,2-dimethylcyclopentan-1-amine
CID 114792164
2-(2-methyloxolan-3-yl)sulfinyl-4-propan-2-ylcyclohexan-1-amine
CID 107758269
2-(3-chlorophenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81014080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine (CID 114792237) is 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine is CC(C)C1CCC(N)C(S(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is JUAKKBXYJVBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-11(2)13-5-8-15(18)16(9-13)20(19)10-12-3-6-14(17)7-4-12/h3-4,6-7,11,13,15-16H,5,8-10,18H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine?
2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 313.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 114792237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).