1-(2,7-dimethyloctan-4-ylamino)ethanethiol

C12H27NS — CID 135280826

IUPAC1-(2,7-dimethyloctan-4-ylamino)ethanethiol
SMILESCC(C)CCC(CC(C)C)NC(C)S
InChIInChI=1S/C12H27NS/c1-9(2)6-7-12(8-10(3)4)13-11(5)14/h9-14H,6-8H2,1-5H3
InChIKeyDESRWLCDQVOJPS-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.70
Rot. Bonds7

About 1-(2,7-dimethyloctan-4-ylamino)ethanethiol

1-(2,7-dimethyloctan-4-ylamino)ethanethiol (PubChem CID 135280826) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 1-(2,7-dimethyloctan-4-ylamino)ethanethiol.

Molecular Properties

Compound Name1-(2,7-dimethyloctan-4-ylamino)ethanethiol
PubChem CID135280826
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name1-(2,7-dimethyloctan-4-ylamino)ethanethiol
SMILESCC(C)CCC(CC(C)C)NC(C)S
InChIInChI=1S/C12H27NS/c1-9(2)6-7-12(8-10(3)4)13-11(5)14/h9-14H,6-8H2,1-5H3
InChIKeyDESRWLCDQVOJPS-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 57319198
(3R)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 54068911
Ethanethiol, 2-(1,3-dimethylbutyl)amino-, hydrogen sulfate (ester)
CID 209863
Ethanethiol, 2-((2-cyclohexylbutyl)amino)-, hydrochloride
CID 217525
Ethanethiol, 2-((6-cyclopentylhexyl)amino)-, hydrochloride
CID 217529
Ethanethiol, 2-((4-cyclohexylpentyl)amino)-, hydrochloride
CID 217531
2-methyl-N-propan-2-yloctan-1-amine
CID 62530470
2-[(1,3-Difluoropropan-2-ylamino)methyl]pentane-1-thiol
CID 176676719
2-(4-Cyclopentylbutylamino)ethanethiol
CID 217522
2-(3-Cyclohexylpropylamino)ethanethiol
CID 217524
2-(2-Cyclohexylbutylamino)ethanethiol
CID 217526
2-(4-Cyclohexylbutylamino)ethanethiol
CID 217528

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyloctan-4-ylamino)ethanethiol?
The IUPAC name of 1-(2,7-dimethyloctan-4-ylamino)ethanethiol (CID 135280826) is 1-(2,7-dimethyloctan-4-ylamino)ethanethiol.
What is the SMILES notation for 1-(2,7-dimethyloctan-4-ylamino)ethanethiol?
The canonical SMILES for 1-(2,7-dimethyloctan-4-ylamino)ethanethiol is CC(C)CCC(CC(C)C)NC(C)S.
What is the InChIKey of 1-(2,7-dimethyloctan-4-ylamino)ethanethiol?
The InChIKey is DESRWLCDQVOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-9(2)6-7-12(8-10(3)4)13-11(5)14/h9-14H,6-8H2,1-5H3.
What are the key properties of 1-(2,7-dimethyloctan-4-ylamino)ethanethiol?
1-(2,7-dimethyloctan-4-ylamino)ethanethiol has a molecular weight of 217.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyloctan-4-ylamino)ethanethiol is sourced from PubChem (CID 135280826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).