7-(2-oxochromen-4-yl)sulfanylheptyl propanoate

C19H24O4S — CID 167114857

IUPAC7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
SMILESCCC(=O)OCCCCCCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C19H24O4S/c1-2-18(20)22-12-8-4-3-5-9-13-24-17-14-19(21)23-16-11-7-6-10-15(16)17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyREERMVKEJQEIJZ-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.79
Rot. Bonds10

About 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate

7-(2-oxochromen-4-yl)sulfanylheptyl propanoate (PubChem CID 167114857) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate.

Molecular Properties

Compound Name7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
PubChem CID167114857
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
SMILESCCC(=O)OCCCCCCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C19H24O4S/c1-2-18(20)22-12-8-4-3-5-9-13-24-17-14-19(21)23-16-11-7-6-10-15(16)17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyREERMVKEJQEIJZ-UHFFFAOYSA-N
XLogP4.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
6-(2-oxochromen-4-yl)sulfinylhexyl propanoate
CID 164525137
S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
CID 164525487
4-(2-hydroxyethylsulfanyl)chromen-2-one
CID 119082990
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
CID 164525477
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
CID 164525432
6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate
CID 171454510
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate
CID 167114767
14-propanoyloxytetradecyl propanoate
CID 100931915

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate?
The IUPAC name of 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate (CID 167114857) is 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate.
What is the SMILES notation for 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate?
The canonical SMILES for 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate is CCC(=O)OCCCCCCCSc1cc(=O)oc2ccccc12.
What is the InChIKey of 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate?
The InChIKey is REERMVKEJQEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-2-18(20)22-12-8-4-3-5-9-13-24-17-14-19(21)23-16-11-7-6-10-15(16)17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3.
What are the key properties of 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate?
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate has a molecular weight of 348.46 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxochromen-4-yl)sulfanylheptyl propanoate is sourced from PubChem (CID 167114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).