4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol

C16H21NOS — CID 66629083

IUPAC4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol
SMILESNCCCc1cccc(C#CC2(O)CCSCC2)c1
InChIInChI=1S/C16H21NOS/c17-10-2-5-14-3-1-4-15(13-14)6-7-16(18)8-11-19-12-9-16/h1,3-4,13,18H,2,5,8-12,17H2
InChIKeyHMFDPVDCDDNBLO-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.19
Rot. Bonds3

About 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol

4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol (PubChem CID 66629083) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol.

Molecular Properties

Compound Name4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol
PubChem CID66629083
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol
SMILESNCCCc1cccc(C#CC2(O)CCSCC2)c1
InChIInChI=1S/C16H21NOS/c17-10-2-5-14-3-1-4-15(13-14)6-7-16(18)8-11-19-12-9-16/h1,3-4,13,18H,2,5,8-12,17H2
InChIKeyHMFDPVDCDDNBLO-UHFFFAOYSA-N
XLogP2.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-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 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol?
The IUPAC name of 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol (CID 66629083) is 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol.
What is the SMILES notation for 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol?
The canonical SMILES for 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol is NCCCc1cccc(C#CC2(O)CCSCC2)c1.
What is the InChIKey of 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol?
The InChIKey is HMFDPVDCDDNBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c17-10-2-5-14-3-1-4-15(13-14)6-7-16(18)8-11-19-12-9-16/h1,3-4,13,18H,2,5,8-12,17H2.
What are the key properties of 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol?
4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol has a molecular weight of 275.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-aminopropyl)phenyl]ethynyl]thian-4-ol is sourced from PubChem (CID 66629083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).