7-(furan-2-yl)-2-phenylheptanethioic S-acid

C17H20O2S — CID 88622330

IUPAC7-(furan-2-yl)-2-phenylheptanethioic S-acid
SMILESO=C(S)C(CCCCCc1ccco1)c1ccccc1
InChIInChI=1S/C17H20O2S/c18-17(20)16(14-8-3-1-4-9-14)12-6-2-5-10-15-11-7-13-19-15/h1,3-4,7-9,11,13,16H,2,5-6,10,12H2,(H,18,20)
InChIKeyBQNULMKIGLWKRC-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.62
Rot. Bonds8

About 7-(furan-2-yl)-2-phenylheptanethioic S-acid

7-(furan-2-yl)-2-phenylheptanethioic S-acid (PubChem CID 88622330) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 7-(furan-2-yl)-2-phenylheptanethioic S-acid.

Molecular Properties

Compound Name7-(furan-2-yl)-2-phenylheptanethioic S-acid
PubChem CID88622330
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name7-(furan-2-yl)-2-phenylheptanethioic S-acid
SMILESO=C(S)C(CCCCCc1ccco1)c1ccccc1
InChIInChI=1S/C17H20O2S/c18-17(20)16(14-8-3-1-4-9-14)12-6-2-5-10-15-11-7-13-19-15/h1,3-4,7-9,11,13,16H,2,5-6,10,12H2,(H,18,20)
InChIKeyBQNULMKIGLWKRC-UHFFFAOYSA-N
XLogP4.62
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-(furan-2-yl)-2-phenylheptanethioic S-acid 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 7-(furan-2-yl)-2-phenylheptanethioic S-acid?
The IUPAC name of 7-(furan-2-yl)-2-phenylheptanethioic S-acid (CID 88622330) is 7-(furan-2-yl)-2-phenylheptanethioic S-acid.
What is the SMILES notation for 7-(furan-2-yl)-2-phenylheptanethioic S-acid?
The canonical SMILES for 7-(furan-2-yl)-2-phenylheptanethioic S-acid is O=C(S)C(CCCCCc1ccco1)c1ccccc1.
What is the InChIKey of 7-(furan-2-yl)-2-phenylheptanethioic S-acid?
The InChIKey is BQNULMKIGLWKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c18-17(20)16(14-8-3-1-4-9-14)12-6-2-5-10-15-11-7-13-19-15/h1,3-4,7-9,11,13,16H,2,5-6,10,12H2,(H,18,20).
What are the key properties of 7-(furan-2-yl)-2-phenylheptanethioic S-acid?
7-(furan-2-yl)-2-phenylheptanethioic S-acid has a molecular weight of 288.41 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-2-phenylheptanethioic S-acid is sourced from PubChem (CID 88622330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).