3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol

C15H23NOS — CID 170769827

IUPAC3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol
SMILESC=C(O)C(N)CCSCCCc1ccc(C)cc1
InChIInChI=1S/C15H23NOS/c1-12-5-7-14(8-6-12)4-3-10-18-11-9-15(16)13(2)17/h5-8,15,17H,2-4,9-11,16H2,1H3
InChIKeyUPIHZKWTTQIGPP-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.45
Rot. Bonds8

About 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol

3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol (PubChem CID 170769827) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol.

Molecular Properties

Compound Name3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol
PubChem CID170769827
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol
SMILESC=C(O)C(N)CCSCCCc1ccc(C)cc1
InChIInChI=1S/C15H23NOS/c1-12-5-7-14(8-6-12)4-3-10-18-11-9-15(16)13(2)17/h5-8,15,17H,2-4,9-11,16H2,1H3
InChIKeyUPIHZKWTTQIGPP-UHFFFAOYSA-N
XLogP3.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol?
The IUPAC name of 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol (CID 170769827) is 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol.
What is the SMILES notation for 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol?
The canonical SMILES for 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol is C=C(O)C(N)CCSCCCc1ccc(C)cc1.
What is the InChIKey of 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol?
The InChIKey is UPIHZKWTTQIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12-5-7-14(8-6-12)4-3-10-18-11-9-15(16)13(2)17/h5-8,15,17H,2-4,9-11,16H2,1H3.
What are the key properties of 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol?
3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol has a molecular weight of 265.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(4-methylphenyl)propylsulfanyl]pent-1-en-2-ol is sourced from PubChem (CID 170769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).