6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine

C16H27NS — CID 106808303

IUPAC6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSc1cc(C)ccc1C
InChIInChI=1S/C16H27NS/c1-5-15(17-6-2)8-7-11-18-16-12-13(3)9-10-14(16)4/h9-10,12,15,17H,5-8,11H2,1-4H3
InChIKeyURMRLGAOPIMVAM-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.56
Rot. Bonds8

About 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine

6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine (PubChem CID 106808303) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
PubChem CID106808303
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSc1cc(C)ccc1C
InChIInChI=1S/C16H27NS/c1-5-15(17-6-2)8-7-11-18-16-12-13(3)9-10-14(16)4/h9-10,12,15,17H,5-8,11H2,1-4H3
InChIKeyURMRLGAOPIMVAM-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.56
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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Related Compounds

N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
CID 106808357
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808158
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethylhexan-3-amine
CID 106808314
6-(2-fluorophenyl)sulfanyl-N-propylhexan-3-amine
CID 106808222
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62584860
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
2-(2,5-dimethylphenyl)sulfanyl-N-ethylpentan-3-amine
CID 64649608
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808211
4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 55142966
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine?
The IUPAC name of 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine (CID 106808303) is 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine.
What is the SMILES notation for 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine?
The canonical SMILES for 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine is CCNC(CC)CCCSc1cc(C)ccc1C.
What is the InChIKey of 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine?
The InChIKey is URMRLGAOPIMVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-15(17-6-2)8-7-11-18-16-12-13(3)9-10-14(16)4/h9-10,12,15,17H,5-8,11H2,1-4H3.
What are the key properties of 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine?
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine has a molecular weight of 265.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine is sourced from PubChem (CID 106808303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).