(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane

C32H32O5S2 — CID 158056803

About (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane

(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (PubChem CID 158056803) has the molecular formula C32H32O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
• PubChem CID: 158056803
• Molecular Formula: C32H32O5S2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.17
• IUPAC Name: (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOC5)cc4C)c3c2)cc1.S
• InChI: InChI=1S/C32H30O5S.H2S/c1-3-4-24(16-32(33)34)23-7-5-22(6-8-23)18-36-25-10-12-31-29(17-25)30(20-38-31)28-11-9-26(15-21(28)2)37-27-13-14-35-19-27;/h5-12,15,17,20,24,27H,13-14,16,18-19H2,1-2H3,(H,33,34);1H2/t24-,27?;/m0./s1
• InChIKey: FKDNOBZSISNWDS-IPYZQGFGSA-N
• XLogP: 7.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

The IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (CID 158056803) is (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.

What is the SMILES notation for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

The canonical SMILES for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOC5)cc4C)c3c2)cc1.S.

What is the InChIKey of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

The InChIKey is FKDNOBZSISNWDS-IPYZQGFGSA-N. The full InChI is InChI=1S/C32H30O5S.H2S/c1-3-4-24(16-32(33)34)23-7-5-22(6-8-23)18-36-25-10-12-31-29(17-25)30(20-38-31)28-11-9-26(15-21(28)2)37-27-13-14-35-19-27;/h5-12,15,17,20,24,27H,13-14,16,18-19H2,1-2H3,(H,33,34);1H2/t24-,27?;/m0./s1.

What are the key properties of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane has a molecular weight of 560.74 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is sourced from PubChem (CID 158056803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).