2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine

C17H29NS — CID 106713289

IUPAC2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine
SMILESCC(C)c1ccc(SCCCCC(C)(C)CN)cc1
InChIInChI=1S/C17H29NS/c1-14(2)15-7-9-16(10-8-15)19-12-6-5-11-17(3,4)13-18/h7-10,14H,5-6,11-13,18H2,1-4H3
InChIKeyMHDWVRVEMPBQTA-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.06
Rot. Bonds8

About 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine

2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine (PubChem CID 106713289) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine
PubChem CID106713289
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine
SMILESCC(C)c1ccc(SCCCCC(C)(C)CN)cc1
InChIInChI=1S/C17H29NS/c1-14(2)15-7-9-16(10-8-15)19-12-6-5-11-17(3,4)13-18/h7-10,14H,5-6,11-13,18H2,1-4H3
InChIKeyMHDWVRVEMPBQTA-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine?
The IUPAC name of 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine (CID 106713289) is 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine.
What is the SMILES notation for 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine?
The canonical SMILES for 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine is CC(C)c1ccc(SCCCCC(C)(C)CN)cc1.
What is the InChIKey of 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine?
The InChIKey is MHDWVRVEMPBQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-14(2)15-7-9-16(10-8-15)19-12-6-5-11-17(3,4)13-18/h7-10,14H,5-6,11-13,18H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine?
2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine is sourced from PubChem (CID 106713289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).