4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid

C20H18O3S2 — CID 56976791

IUPAC4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
SMILESCSC1(SC)CCOc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C20H18O3S2/c1-24-20(25-2)11-12-23-18-10-7-15(13-17(18)20)4-3-14-5-8-16(9-6-14)19(21)22/h5-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyVFDQXOVUSRVUMC-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.45
Rot. Bonds3

About 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid

4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid (PubChem CID 56976791) has the molecular formula C20H18O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
PubChem CID56976791
Molecular FormulaC20H18O3S2
Molecular Weight370.50 g/mol
Exact Mass370.07
IUPAC Name4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
SMILESCSC1(SC)CCOc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C20H18O3S2/c1-24-20(25-2)11-12-23-18-10-7-15(13-17(18)20)4-3-14-5-8-16(9-6-14)19(21)22/h5-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyVFDQXOVUSRVUMC-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid (CID 56976791) is 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid is CSC1(SC)CCOc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid?
The InChIKey is VFDQXOVUSRVUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S2/c1-24-20(25-2)11-12-23-18-10-7-15(13-17(18)20)4-3-14-5-8-16(9-6-14)19(21)22/h5-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid?
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid has a molecular weight of 370.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid is sourced from PubChem (CID 56976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).