4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid

C21H20O4S2 — CID 56988064

IUPAC4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCSC1(SC)CCOc2cc(C(O)C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H20O4S2/c1-26-21(27-2)11-12-25-19-13-16(8-9-17(19)21)18(22)10-5-14-3-6-15(7-4-14)20(23)24/h3-4,6-9,13,18,22H,11-12H2,1-2H3,(H,23,24)
InChIKeyNECMKLLVWZLXOZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.13
Rot. Bonds4

About 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 56988064) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
PubChem CID56988064
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCSC1(SC)CCOc2cc(C(O)C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H20O4S2/c1-26-21(27-2)11-12-25-19-13-16(8-9-17(19)21)18(22)10-5-14-3-6-15(7-4-14)20(23)24/h3-4,6-9,13,18,22H,11-12H2,1-2H3,(H,23,24)
InChIKeyNECMKLLVWZLXOZ-UHFFFAOYSA-N
XLogP4.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 56988064) is 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid is CSC1(SC)CCOc2cc(C(O)C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid?
The InChIKey is NECMKLLVWZLXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S2/c1-26-21(27-2)11-12-25-19-13-16(8-9-17(19)21)18(22)10-5-14-3-6-15(7-4-14)20(23)24/h3-4,6-9,13,18,22H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid?
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 56988064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).