3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol

C13H27NOS — CID 106811611

IUPAC3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSCC1CCCC1
InChIInChI=1S/C13H27NOS/c1-2-13(15,11-14)8-5-9-16-10-12-6-3-4-7-12/h12,15H,2-11,14H2,1H3
InChIKeyQMWDHJJQUSRCEA-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.79
Rot. Bonds8

About 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol

3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol (PubChem CID 106811611) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol
PubChem CID106811611
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSCC1CCCC1
InChIInChI=1S/C13H27NOS/c1-2-13(15,11-14)8-5-9-16-10-12-6-3-4-7-12/h12,15H,2-11,14H2,1H3
InChIKeyQMWDHJJQUSRCEA-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
CID 106811645
3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol
CID 107764964
3-(aminomethyl)-6-[cyclohexyl(ethyl)amino]hexan-3-ol
CID 106811363
5-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64806135
3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
CID 106811664
5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
CID 63120126
3-(cyclobutylmethylsulfanyl)propan-1-ol
CID 66127430
6-(cyclopentylmethylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64808646
3-(aminomethyl)-6-[cyclopropyl(ethyl)amino]hexan-3-ol
CID 106811212
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63119967
3-(aminomethyl)-6-(2-azabicyclo[2.2.1]heptan-2-yl)hexan-3-ol
CID 106811259
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol (CID 106811611) is 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol is CCC(O)(CN)CCCSCC1CCCC1.
What is the InChIKey of 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol?
The InChIKey is QMWDHJJQUSRCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-2-13(15,11-14)8-5-9-16-10-12-6-3-4-7-12/h12,15H,2-11,14H2,1H3.
What are the key properties of 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol?
3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol has a molecular weight of 245.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol is sourced from PubChem (CID 106811611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).