1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine

C17H27NS — CID 80584364

IUPAC1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
SMILESCCCCCC(NCC1CCCS1)c1ccccc1
InChIInChI=1S/C17H27NS/c1-2-3-5-12-17(15-9-6-4-7-10-15)18-14-16-11-8-13-19-16/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3
InChIKeyTXMINKKZGLBRCT-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.79
Rot. Bonds8

About 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine

1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine (PubChem CID 80584364) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound Name1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
PubChem CID80584364
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
SMILESCCCCCC(NCC1CCCS1)c1ccccc1
InChIInChI=1S/C17H27NS/c1-2-3-5-12-17(15-9-6-4-7-10-15)18-14-16-11-8-13-19-16/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3
InChIKeyTXMINKKZGLBRCT-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.79
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

1-phenyl-N-(thiolan-2-ylmethyl)pentan-1-amine
CID 80584230
2-[(1-phenylhexylamino)methyl]cyclohexan-1-ol
CID 64929462
N-[(1-methylpiperidin-2-yl)methyl]-1-phenylhexan-1-amine
CID 63455775
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
N-(2-cyclohexylethyl)-1-phenylhexan-1-amine
CID 63450485
1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 80585210
N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356
1-(2-fluorophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 112634293
2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine
CID 57297317
N-pentyl-1-phenyldecan-1-amine
CID 10380274
2-N,2-N,2-trimethyl-1-N-(1-phenylhexyl)propane-1,2-diamine
CID 43767793
4-[1-(thian-2-ylmethylamino)propyl]phenol
CID 80601142

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine?
The IUPAC name of 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine (CID 80584364) is 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine?
The canonical SMILES for 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine is CCCCCC(NCC1CCCS1)c1ccccc1.
What is the InChIKey of 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine?
The InChIKey is TXMINKKZGLBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-2-3-5-12-17(15-9-6-4-7-10-15)18-14-16-11-8-13-19-16/h4,6-7,9-10,16-18H,2-3,5,8,11-14H2,1H3.
What are the key properties of 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine?
1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 80584364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).