(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine

C24H41NOS — CID 34253767

About (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine

(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine (PubChem CID 34253767) has the molecular formula C24H41NOS and a molecular weight of 391.67 g/mol. Its IUPAC name is (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine.

Molecular Properties

• Compound Name: (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
• PubChem CID: 34253767
• Molecular Formula: C24H41NOS
• Molecular Weight: 391.67 g/mol
• Exact Mass: 391.29
• IUPAC Name: (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
• SMILES: C=S(=C)(NCC[C@H](CCC(C)C)[C@@H]1CCOC(C)(C)C1)c1ccc(C)cc1
• InChI: InChI=1S/C24H41NOS/c1-19(2)8-11-21(22-15-17-26-24(4,5)18-22)14-16-25-27(6,7)23-12-9-20(3)10-13-23/h9-10,12-13,19,21-22,25H,6-8,11,14-18H2,1-5H3/t21-,22+/m0/s1
• InChIKey: XOUPDUPMPJGTEX-FCHUYYIVSA-N
• XLogP: 6.17
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.67
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?

The IUPAC name of (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine (CID 34253767) is (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine.

What is the SMILES notation for (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?

The canonical SMILES for (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine is C=S(=C)(NCC[C@H](CCC(C)C)[C@@H]1CCOC(C)(C)C1)c1ccc(C)cc1.

What is the InChIKey of (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?

The InChIKey is XOUPDUPMPJGTEX-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H41NOS/c1-19(2)8-11-21(22-15-17-26-24(4,5)18-22)14-16-25-27(6,7)23-12-9-20(3)10-13-23/h9-10,12-13,19,21-22,25H,6-8,11,14-18H2,1-5H3/t21-,22+/m0/s1.

What are the key properties of (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?

(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine has a molecular weight of 391.67 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine is sourced from PubChem (CID 34253767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).