methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate

C22H22O4S2 — CID 137404719

IUPACmethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(CO)c1
InChIInChI=1S/C22H22O4S2/c1-25-21(24)17-8-7-16(18(13-17)14-23)6-4-15-5-9-20-19(12-15)22(27-2,28-3)10-11-26-20/h5,7-9,12-13,23H,10-11,14H2,1-3H3
InChIKeyFCBWUFQGFPBHAG-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.03
Rot. Bonds4

About methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate

methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate (PubChem CID 137404719) has the molecular formula C22H22O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
PubChem CID137404719
Molecular FormulaC22H22O4S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Namemethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(CO)c1
InChIInChI=1S/C22H22O4S2/c1-25-21(24)17-8-7-16(18(13-17)14-23)6-4-15-5-9-20-19(12-15)22(27-2,28-3)10-11-26-20/h5,7-9,12-13,23H,10-11,14H2,1-3H3
InChIKeyFCBWUFQGFPBHAG-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate (CID 137404719) is methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate is COC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(CO)c1.
What is the InChIKey of methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate?
The InChIKey is FCBWUFQGFPBHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S2/c1-25-21(24)17-8-7-16(18(13-17)14-23)6-4-15-5-9-20-19(12-15)22(27-2,28-3)10-11-26-20/h5,7-9,12-13,23H,10-11,14H2,1-3H3.
What are the key properties of methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate?
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate has a molecular weight of 414.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 137404719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).