3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol

C16H27NOS — CID 106811664

IUPAC3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
SMILESCCC(O)(CN)CCCSCc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-4-16(18,12-17)6-5-7-19-11-15-9-13(2)8-14(3)10-15/h8-10,18H,4-7,11-12,17H2,1-3H3
InChIKeyBPMHISQLVAWGCR-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.42
Rot. Bonds8

About 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol

3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol (PubChem CID 106811664) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
PubChem CID106811664
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol
SMILESCCC(O)(CN)CCCSCc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-4-16(18,12-17)6-5-7-19-11-15-9-13(2)8-14(3)10-15/h8-10,18H,4-7,11-12,17H2,1-3H3
InChIKeyBPMHISQLVAWGCR-UHFFFAOYSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol (CID 106811664) is 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol is CCC(O)(CN)CCCSCc1cc(C)cc(C)c1.
What is the InChIKey of 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol?
The InChIKey is BPMHISQLVAWGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-16(18,12-17)6-5-7-19-11-15-9-13(2)8-14(3)10-15/h8-10,18H,4-7,11-12,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol?
3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol has a molecular weight of 281.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[(3,5-dimethylphenyl)methylsulfanyl]hexan-3-ol is sourced from PubChem (CID 106811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).