N-(thian-2-ylmethyl)hexan-1-amine

C12H25NS — CID 80600552

IUPACN-(thian-2-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1CCCCS1
InChIInChI=1S/C12H25NS/c1-2-3-4-6-9-13-11-12-8-5-7-10-14-12/h12-13H,2-11H2,1H3
InChIKeyWHGPOODTDPZFQL-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.44
Rot. Bonds7

About N-(thian-2-ylmethyl)hexan-1-amine

N-(thian-2-ylmethyl)hexan-1-amine (PubChem CID 80600552) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)hexan-1-amine
PubChem CID80600552
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-(thian-2-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1CCCCS1
InChIInChI=1S/C12H25NS/c1-2-3-4-6-9-13-11-12-8-5-7-10-14-12/h12-13H,2-11H2,1H3
InChIKeyWHGPOODTDPZFQL-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.44
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

2-dodecylthiane
CID 14420052
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
N-(cyclopentylmethyl)decan-1-amine
CID 63489737
3-fluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 81106470
N,N-dimethyl-4-(thian-2-ylmethylamino)butanamide
CID 80599931
3-(thian-2-ylmethylamino)propanenitrile
CID 80601296
N-(thian-2-ylmethyl)but-3-en-1-amine
CID 80600621
N-(cyclobutylmethyl)heptan-1-amine
CID 43298237
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide
CID 80600323
3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
CID 80600624
3-[(thian-2-ylmethylamino)methyl]pentan-3-ol
CID 114493399

Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)hexan-1-amine?
The IUPAC name of N-(thian-2-ylmethyl)hexan-1-amine (CID 80600552) is N-(thian-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)hexan-1-amine?
The canonical SMILES for N-(thian-2-ylmethyl)hexan-1-amine is CCCCCCNCC1CCCCS1.
What is the InChIKey of N-(thian-2-ylmethyl)hexan-1-amine?
The InChIKey is WHGPOODTDPZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-2-3-4-6-9-13-11-12-8-5-7-10-14-12/h12-13H,2-11H2,1H3.
What are the key properties of N-(thian-2-ylmethyl)hexan-1-amine?
N-(thian-2-ylmethyl)hexan-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 80600552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).