S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate

C17H20O3S2 — CID 164525487

IUPACS-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O3S2/c1-12(2)17(19)22-10-6-5-9-21-15-11-16(18)20-14-8-4-3-7-13(14)15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeySGPKEHFPQWFBDO-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.58
Rot. Bonds7

About S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate

S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate (PubChem CID 164525487) has the molecular formula C17H20O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
PubChem CID164525487
Molecular FormulaC17H20O3S2
Molecular Weight336.48 g/mol
Exact Mass336.09
IUPAC NameS-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O3S2/c1-12(2)17(19)22-10-6-5-9-21-15-11-16(18)20-14-8-4-3-7-13(14)15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeySGPKEHFPQWFBDO-UHFFFAOYSA-N
XLogP4.58
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.58
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethylsulfanyl)chromen-2-one
CID 119082990
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate
CID 167114746
4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
CID 12995365
4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
CID 164525432
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
CID 164525341
4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
CID 25128694
6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
CID 164525477
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate
CID 164597476

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate?
The IUPAC name of S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate (CID 164525487) is S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate.
What is the SMILES notation for S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate?
The canonical SMILES for S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCSc1cc(=O)oc2ccccc12.
What is the InChIKey of S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate?
The InChIKey is SGPKEHFPQWFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S2/c1-12(2)17(19)22-10-6-5-9-21-15-11-16(18)20-14-8-4-3-7-13(14)15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3.
What are the key properties of S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate?
S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate has a molecular weight of 336.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate is sourced from PubChem (CID 164525487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).