4,7-dimethyl-10-(methylamino)undecane-2-thiol

C14H31NS — CID 139418256

IUPAC4,7-dimethyl-10-(methylamino)undecane-2-thiol
SMILESCNC(C)CCC(C)CCC(C)CC(C)S
InChIInChI=1S/C14H31NS/c1-11(8-9-13(3)15-5)6-7-12(2)10-14(4)16/h11-16H,6-10H2,1-5H3
InChIKeyZJJDEKRHDOIKJA-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.14
Rot. Bonds9

About 4,7-dimethyl-10-(methylamino)undecane-2-thiol

4,7-dimethyl-10-(methylamino)undecane-2-thiol (PubChem CID 139418256) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 4,7-dimethyl-10-(methylamino)undecane-2-thiol.

Molecular Properties

Compound Name4,7-dimethyl-10-(methylamino)undecane-2-thiol
PubChem CID139418256
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name4,7-dimethyl-10-(methylamino)undecane-2-thiol
SMILESCNC(C)CCC(C)CCC(C)CC(C)S
InChIInChI=1S/C14H31NS/c1-11(8-9-13(3)15-5)6-7-12(2)10-14(4)16/h11-16H,6-10H2,1-5H3
InChIKeyZJJDEKRHDOIKJA-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-((2-cyclohexylbutyl)amino)-, hydrochloride
CID 217525
Ethanethiol, 2-((6-cyclopentylhexyl)amino)-, hydrochloride
CID 217529
Ethanethiol, 2-((4-cyclohexylpentyl)amino)-, hydrochloride
CID 217531
2-(4-Cyclopentylbutylamino)ethanethiol
CID 217522
2-(3-Cyclohexylpropylamino)ethanethiol
CID 217524
2-(2-Cyclohexylbutylamino)ethanethiol
CID 217526
2-(4-Cyclohexylbutylamino)ethanethiol
CID 217528
2-(6-Cyclopentylhexylamino)ethanethiol
CID 217530
2-(4-Cyclohexylpentylamino)ethanethiol
CID 217532
2-[2-(3-Methylcyclohexyl)butylamino]ethanethiol
CID 217534

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-10-(methylamino)undecane-2-thiol?
The IUPAC name of 4,7-dimethyl-10-(methylamino)undecane-2-thiol (CID 139418256) is 4,7-dimethyl-10-(methylamino)undecane-2-thiol.
What is the SMILES notation for 4,7-dimethyl-10-(methylamino)undecane-2-thiol?
The canonical SMILES for 4,7-dimethyl-10-(methylamino)undecane-2-thiol is CNC(C)CCC(C)CCC(C)CC(C)S.
What is the InChIKey of 4,7-dimethyl-10-(methylamino)undecane-2-thiol?
The InChIKey is ZJJDEKRHDOIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-11(8-9-13(3)15-5)6-7-12(2)10-14(4)16/h11-16H,6-10H2,1-5H3.
What are the key properties of 4,7-dimethyl-10-(methylamino)undecane-2-thiol?
4,7-dimethyl-10-(methylamino)undecane-2-thiol has a molecular weight of 245.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-10-(methylamino)undecane-2-thiol is sourced from PubChem (CID 139418256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).