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

C11H25NOS — CID 106811645

IUPAC3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSCC(C)C
InChIInChI=1S/C11H25NOS/c1-4-11(13,9-12)6-5-7-14-8-10(2)3/h10,13H,4-9,12H2,1-3H3
InChIKeyTUSSODIBERIDNM-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.26
Rot. Bonds8

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

3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol (PubChem CID 106811645) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
PubChem CID106811645
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSCC(C)C
InChIInChI=1S/C11H25NOS/c1-4-11(13,9-12)6-5-7-14-8-10(2)3/h10,13H,4-9,12H2,1-3H3
InChIKeyTUSSODIBERIDNM-UHFFFAOYSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.26
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-methylbutylsulfanyl)hexan-3-ol
CID 107764964
3-(aminomethyl)-6-(cyclopentylmethylsulfanyl)hexan-3-ol
CID 106811611
3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
CID 106811664
3-(aminomethyl)-6-[methyl(propan-2-yl)amino]hexan-3-ol
CID 106811374
3-(aminomethyl)-6-methoxyhexan-3-ol
CID 114852603
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
CID 106811633
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
CID 106811630
3-(aminomethyl)-6-(1,1,1-trifluoropropan-2-yloxy)hexan-3-ol
CID 106811572
5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
CID 138647209
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
3-(aminomethyl)-6-[ethyl(2-methylbutyl)amino]hexan-3-ol
CID 106811400
3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
CID 106811670

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol (CID 106811645) is 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol is CCC(O)(CN)CCCSCC(C)C.
What is the InChIKey of 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol?
The InChIKey is TUSSODIBERIDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-4-11(13,9-12)6-5-7-14-8-10(2)3/h10,13H,4-9,12H2,1-3H3.
What are the key properties of 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol?
3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol has a molecular weight of 219.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol is sourced from PubChem (CID 106811645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).