1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one

C24H39NOS2 — CID 160891834

IUPAC1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one
SMILESCSC1CCC(=O)CC1.CSC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H27NS.C7H12OS/c1-16(2,3)13-6-5-7-14(12-13)17(18)10-8-15(19-4)9-11-17;1-9-7-4-2-6(8)3-5-7/h5-7,12,15H,8-11,18H2,1-4H3;7H,2-5H2,1H3
InChIKeySOJIAGLDRCKQJE-UHFFFAOYSA-N
MW421.72 g/mol
LogP6.30
Rot. Bonds3

About 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one

1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one (PubChem CID 160891834) has the molecular formula C24H39NOS2 and a molecular weight of 421.72 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one
PubChem CID160891834
Molecular FormulaC24H39NOS2
Molecular Weight421.72 g/mol
Exact Mass421.25
IUPAC Name1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one
SMILESCSC1CCC(=O)CC1.CSC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H27NS.C7H12OS/c1-16(2,3)13-6-5-7-14(12-13)17(18)10-8-15(19-4)9-11-17;1-9-7-4-2-6(8)3-5-7/h5-7,12,15H,8-11,18H2,1-4H3;7H,2-5H2,1H3
InChIKeySOJIAGLDRCKQJE-UHFFFAOYSA-N
XLogP6.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.72
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one?
The IUPAC name of 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one (CID 160891834) is 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one is CSC1CCC(=O)CC1.CSC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one?
The InChIKey is SOJIAGLDRCKQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS.C7H12OS/c1-16(2,3)13-6-5-7-14(12-13)17(18)10-8-15(19-4)9-11-17;1-9-7-4-2-6(8)3-5-7/h5-7,12,15H,8-11,18H2,1-4H3;7H,2-5H2,1H3.
What are the key properties of 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one?
1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one has a molecular weight of 421.72 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-methylsulfanylcyclohexan-1-amine;4-methylsulfanylcyclohexan-1-one is sourced from PubChem (CID 160891834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).