4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid

C21H20O4S2 — CID 57210672

IUPAC4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
SMILESCSC1(SC)CCOc2ccc(CC#Cc3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C21H20O4S2/c1-26-21(27-2)10-11-25-19-9-7-14(12-17(19)21)4-3-5-15-6-8-16(20(23)24)18(22)13-15/h6-9,12-13,22H,4,10-11H2,1-2H3,(H,23,24)
InChIKeyUOPSVZTYLHTXED-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.35
Rot. Bonds4

About 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid

4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 57210672) 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-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
PubChem CID57210672
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
SMILESCSC1(SC)CCOc2ccc(CC#Cc3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C21H20O4S2/c1-26-21(27-2)10-11-25-19-9-7-14(12-17(19)21)4-3-5-15-6-8-16(20(23)24)18(22)13-15/h6-9,12-13,22H,4,10-11H2,1-2H3,(H,23,24)
InChIKeyUOPSVZTYLHTXED-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid (CID 57210672) is 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid is CSC1(SC)CCOc2ccc(CC#Cc3ccc(C(=O)O)c(O)c3)cc21.
What is the InChIKey of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid?
The InChIKey is UOPSVZTYLHTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S2/c1-26-21(27-2)10-11-25-19-9-7-14(12-17(19)21)4-3-5-15-6-8-16(20(23)24)18(22)13-15/h6-9,12-13,22H,4,10-11H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid?
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.35, 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-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 57210672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).