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

C33H34O5S2 — CID 158757356

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

(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (PubChem CID 158757356) has the molecular formula C33H34O5S2 and a molecular weight of 574.76 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
• PubChem CID: 158757356
• Molecular Formula: C33H34O5S2
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.18
• IUPAC Name: (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1.S
• InChI: InChI=1S/C33H32O5S.H2S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26;/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35);1H2/t25-;/m0./s1
• InChIKey: IOFVCYGGHPMRLV-UQIIZPHYSA-N
• XLogP: 7.71
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	7.71
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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

The IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (CID 158757356) is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?

The canonical SMILES for (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1.S.

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

The InChIKey is IOFVCYGGHPMRLV-UQIIZPHYSA-N. The full InChI is InChI=1S/C33H32O5S.H2S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26;/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35);1H2/t25-;/m0./s1.

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

(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane has a molecular weight of 574.76 g/mol, XLogP of 7.71, 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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is sourced from PubChem (CID 158757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).