2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

C42H38Cl2O4S2 — CID 158812094

About 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (PubChem CID 158812094) has the molecular formula C42H38Cl2O4S2 and a molecular weight of 741.80 g/mol. Its IUPAC name is 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.

Molecular Properties

• Compound Name: 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
• PubChem CID: 158812094
• Molecular Formula: C42H38Cl2O4S2
• Molecular Weight: 741.80 g/mol
• Exact Mass: 740.16
• IUPAC Name: 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
• SMILES: CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)c(Cl)c3)cc21.CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1Cl
• InChI: InChI=1S/C22H21ClO2S.C20H17ClO2S/c1-4-25-21(24)17-9-7-16(14-19(17)23)6-5-15-8-10-20-18(13-15)22(2,3)11-12-26-20;1-20(2)9-10-24-18-8-6-13(11-16(18)20)3-4-14-5-7-15(19(22)23)17(21)12-14/h7-10,13-14H,4,11-12H2,1-3H3;5-8,11-12H,9-10H2,1-2H3,(H,22,23)
• InChIKey: IUUYAQRBYSKYAD-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	10.90
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 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?

The IUPAC name of 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (CID 158812094) is 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.

What is the SMILES notation for 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?

The canonical SMILES for 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)c(Cl)c3)cc21.CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1Cl.

What is the InChIKey of 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?

The InChIKey is IUUYAQRBYSKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2S.C20H17ClO2S/c1-4-25-21(24)17-9-7-16(14-19(17)23)6-5-15-8-10-20-18(13-15)22(2,3)11-12-26-20;1-20(2)9-10-24-18-8-6-13(11-16(18)20)3-4-14-5-7-15(19(22)23)17(21)12-14/h7-10,13-14H,4,11-12H2,1-3H3;5-8,11-12H,9-10H2,1-2H3,(H,22,23).

What are the key properties of 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?

2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate has a molecular weight of 741.80 g/mol, XLogP of 10.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is sourced from PubChem (CID 158812094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).