3-(aminomethyl)-1-propylsulfanylhexan-3-ol

C10H23NOS — CID 54410982

IUPAC3-(aminomethyl)-1-propylsulfanylhexan-3-ol
SMILESCCCSCCC(O)(CN)CCC
InChIInChI=1S/C10H23NOS/c1-3-5-10(12,9-11)6-8-13-7-4-2/h12H,3-9,11H2,1-2H3
InChIKeyVUCYPYONVQEGHL-UHFFFAOYSA-N
MW205.37 g/mol
LogP2.01
Rot. Bonds8

About 3-(aminomethyl)-1-propylsulfanylhexan-3-ol

3-(aminomethyl)-1-propylsulfanylhexan-3-ol (PubChem CID 54410982) has the molecular formula C10H23NOS and a molecular weight of 205.37 g/mol. Its IUPAC name is 3-(aminomethyl)-1-propylsulfanylhexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-1-propylsulfanylhexan-3-ol
PubChem CID54410982
Molecular FormulaC10H23NOS
Molecular Weight205.37 g/mol
Exact Mass205.15
IUPAC Name3-(aminomethyl)-1-propylsulfanylhexan-3-ol
SMILESCCCSCCC(O)(CN)CCC
InChIInChI=1S/C10H23NOS/c1-3-5-10(12,9-11)6-8-13-7-4-2/h12H,3-9,11H2,1-2H3
InChIKeyVUCYPYONVQEGHL-UHFFFAOYSA-N
XLogP2.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-1-propylsulfanylhexan-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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-propylsulfanylhexan-3-ol?
The IUPAC name of 3-(aminomethyl)-1-propylsulfanylhexan-3-ol (CID 54410982) is 3-(aminomethyl)-1-propylsulfanylhexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-1-propylsulfanylhexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-1-propylsulfanylhexan-3-ol is CCCSCCC(O)(CN)CCC.
What is the InChIKey of 3-(aminomethyl)-1-propylsulfanylhexan-3-ol?
The InChIKey is VUCYPYONVQEGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NOS/c1-3-5-10(12,9-11)6-8-13-7-4-2/h12H,3-9,11H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-propylsulfanylhexan-3-ol?
3-(aminomethyl)-1-propylsulfanylhexan-3-ol has a molecular weight of 205.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-propylsulfanylhexan-3-ol is sourced from PubChem (CID 54410982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).