1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol

C13H27NOS — CID 115756854

IUPAC1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCNCC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h12,14-15H,3-11H2,1-2H3
InChIKeyMOVAVMBLGLERQN-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds7

About 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol

1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol (PubChem CID 115756854) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol
PubChem CID115756854
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCNCC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h12,14-15H,3-11H2,1-2H3
InChIKeyMOVAVMBLGLERQN-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 79359922
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CID 91347612
N-(cyclopropylmethyl)-2-ethylsulfanylethanamine
CID 62578386
N-(cyclobutylmethyl)-2-cyclohexylethanamine
CID 65457561
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
N-(cycloheptylmethyl)-3-cyclopentylpropan-1-amine
CID 106008062
N-[2-(cyclopentylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
CID 63120002
2-(cycloundecylmethylamino)ethanol
CID 123930521
N'-(cyclohexylmethyl)-N-propylethane-1,2-diamine
CID 62559758
N-(cyclohexylmethyl)-2-methoxy-2-methylpropan-1-amine
CID 115757000
3-(cycloheptylmethylamino)-2,3-dimethylbutan-2-ol
CID 104694704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol (CID 115756854) is 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol is CC(C)(O)CSCCNCC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The InChIKey is MOVAVMBLGLERQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h12,14-15H,3-11H2,1-2H3.
What are the key properties of 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol?
1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylmethylamino)ethylsulfanyl]-2-methylpropan-2-ol is sourced from PubChem (CID 115756854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).