1-[methyl(7-methyloctyl)amino]propane-2-thiol

C13H29NS — CID 167242613

IUPAC1-[methyl(7-methyloctyl)amino]propane-2-thiol
SMILESCC(C)CCCCCCN(C)CC(C)S
InChIInChI=1S/C13H29NS/c1-12(2)9-7-5-6-8-10-14(4)11-13(3)15/h12-13,15H,5-11H2,1-4H3
InChIKeyGISRNIBJXBQDDT-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.84
Rot. Bonds9

About 1-[methyl(7-methyloctyl)amino]propane-2-thiol

1-[methyl(7-methyloctyl)amino]propane-2-thiol (PubChem CID 167242613) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 1-[methyl(7-methyloctyl)amino]propane-2-thiol.

Molecular Properties

Compound Name1-[methyl(7-methyloctyl)amino]propane-2-thiol
PubChem CID167242613
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name1-[methyl(7-methyloctyl)amino]propane-2-thiol
SMILESCC(C)CCCCCCN(C)CC(C)S
InChIInChI=1S/C13H29NS/c1-12(2)9-7-5-6-8-10-14(4)11-13(3)15/h12-13,15H,5-11H2,1-4H3
InChIKeyGISRNIBJXBQDDT-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N,20-trimethylhenicosan-1-amine;hydrochloride
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2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
N-dodecyl-N,2-dimethyldodecan-1-amine
CID 167511099
decane;ethene;N-methyl-N-(7-methyloctyl)-8-octylhexadecan-1-amine;propane
CID 142378872
(2R)-1-[ethyl(methyl)amino]propane-2-thiol
CID 134269969
N,N-diethyl-15-methylhexadecan-1-amine
CID 139723585
N,N-diethyl-16-methylheptadecan-1-amine
CID 22925563
N,N-diethyl-7-methyloctan-1-amine
CID 140640735
N-butyl-N,4-dimethylpentan-1-amine
CID 88539043
N,N'-dimethyl-N'-(4-methylpentyl)butane-1,4-diamine
CID 115202176
2,34-dimethylpentatriacontan-18-amine
CID 141007495

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(7-methyloctyl)amino]propane-2-thiol?
The IUPAC name of 1-[methyl(7-methyloctyl)amino]propane-2-thiol (CID 167242613) is 1-[methyl(7-methyloctyl)amino]propane-2-thiol.
What is the SMILES notation for 1-[methyl(7-methyloctyl)amino]propane-2-thiol?
The canonical SMILES for 1-[methyl(7-methyloctyl)amino]propane-2-thiol is CC(C)CCCCCCN(C)CC(C)S.
What is the InChIKey of 1-[methyl(7-methyloctyl)amino]propane-2-thiol?
The InChIKey is GISRNIBJXBQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-12(2)9-7-5-6-8-10-14(4)11-13(3)15/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 1-[methyl(7-methyloctyl)amino]propane-2-thiol?
1-[methyl(7-methyloctyl)amino]propane-2-thiol has a molecular weight of 231.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(7-methyloctyl)amino]propane-2-thiol is sourced from PubChem (CID 167242613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).