S-(dimethylamino) 6-aminohexanethioate

C8H18N2OS — CID 54348983

IUPACS-(dimethylamino) 6-aminohexanethioate
SMILESCN(C)SC(=O)CCCCCN
InChIInChI=1S/C8H18N2OS/c1-10(2)12-8(11)6-4-3-5-7-9/h3-7,9H2,1-2H3
InChIKeyYTWJXBXNINEPPF-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.24
Rot. Bonds6

About S-(dimethylamino) 6-aminohexanethioate

S-(dimethylamino) 6-aminohexanethioate (PubChem CID 54348983) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is S-(dimethylamino) 6-aminohexanethioate.

Molecular Properties

Compound NameS-(dimethylamino) 6-aminohexanethioate
PubChem CID54348983
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC NameS-(dimethylamino) 6-aminohexanethioate
SMILESCN(C)SC(=O)CCCCCN
InChIInChI=1S/C8H18N2OS/c1-10(2)12-8(11)6-4-3-5-7-9/h3-7,9H2,1-2H3
InChIKeyYTWJXBXNINEPPF-UHFFFAOYSA-N
XLogP1.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;dimethylamino 5-aminopentanoate
CID 174441073
16-aminohexadecanamide
CID 86033165
11-aminoundecanoic acid;ethane
CID 144914161
(2E)-7-amino-2-ethylideneheptanoic acid
CID 172696017
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
heptanedioic acid;hexane-1,6-diamine
CID 174639050
5-aminopentanamide;ethane
CID 145257040
14-aminotetradecan-3-one
CID 178176766
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
7-amino-N-methyl-N-(2-methylpropyl)heptanamide
CID 43272143
12-aminododecanoic acid;hydrochloride
CID 12651573
6-aminohexanoic acid;zinc
CID 175049463

Frequently Asked Questions

What is the IUPAC name of S-(dimethylamino) 6-aminohexanethioate?
The IUPAC name of S-(dimethylamino) 6-aminohexanethioate (CID 54348983) is S-(dimethylamino) 6-aminohexanethioate.
What is the SMILES notation for S-(dimethylamino) 6-aminohexanethioate?
The canonical SMILES for S-(dimethylamino) 6-aminohexanethioate is CN(C)SC(=O)CCCCCN.
What is the InChIKey of S-(dimethylamino) 6-aminohexanethioate?
The InChIKey is YTWJXBXNINEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-10(2)12-8(11)6-4-3-5-7-9/h3-7,9H2,1-2H3.
What are the key properties of S-(dimethylamino) 6-aminohexanethioate?
S-(dimethylamino) 6-aminohexanethioate has a molecular weight of 190.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(dimethylamino) 6-aminohexanethioate is sourced from PubChem (CID 54348983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).