3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol

C12H27NOS — CID 107764964

IUPAC3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol
SMILESCCC(C)CSCCCC(O)(CC)CN
InChIInChI=1S/C12H27NOS/c1-4-11(3)9-15-8-6-7-12(14,5-2)10-13/h11,14H,4-10,13H2,1-3H3
InChIKeyDSYYNLFJCULHMF-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.65
Rot. Bonds9

About 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol

3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol (PubChem CID 107764964) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol
PubChem CID107764964
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol
SMILESCCC(C)CSCCCC(O)(CC)CN
InChIInChI=1S/C12H27NOS/c1-4-11(3)9-15-8-6-7-12(14,5-2)10-13/h11,14H,4-10,13H2,1-3H3
InChIKeyDSYYNLFJCULHMF-UHFFFAOYSA-N
XLogP2.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.65
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

3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
CID 106811645
2-amino-2-methyl-5-(2-methylbutylsulfanyl)pentan-1-ol
CID 107764817
3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
CID 106811664
2-ethyl-2-(methylamino)-5-(2-methylbutylsulfanyl)pentan-1-ol
CID 107764831
3-(aminomethyl)-6-[ethyl(2-methylbutyl)amino]hexan-3-ol
CID 106811400
3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol
CID 106811611
2-ethyl-2-(ethylamino)-5-(2-methylbutylsulfanyl)pentanoic acid
CID 107756102
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732
3-(aminomethyl)-6-(1,1,1-trifluoropropan-2-yloxy)hexan-3-ol
CID 106811572
3-(aminomethyl)-6-[methyl(propan-2-yl)amino]hexan-3-ol
CID 106811374
4-(2-methylbutylsulfanyl)butane-1-thiol
CID 107766515
3-(aminomethyl)-6-methoxyhexan-3-ol
CID 114852603

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol (CID 107764964) is 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol is CCC(C)CSCCCC(O)(CC)CN.
What is the InChIKey of 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol?
The InChIKey is DSYYNLFJCULHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-4-11(3)9-15-8-6-7-12(14,5-2)10-13/h11,14H,4-10,13H2,1-3H3.
What are the key properties of 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol?
3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol has a molecular weight of 233.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2-methylbutylsulfanyl)hexan-3-ol is sourced from PubChem (CID 107764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).