S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate

C12H9ClO3S — CID 18681666

IUPACS-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
SMILESCSC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C12H9ClO3S/c1-17-12(15)9-5-8-4-7(6-13)2-3-10(8)16-11(9)14/h2-5H,6H2,1H3
InChIKeyISMTYSMHTBTSPL-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.04
Rot. Bonds2

About S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate

S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate (PubChem CID 18681666) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
PubChem CID18681666
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC NameS-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
SMILESCSC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C12H9ClO3S/c1-17-12(15)9-5-8-4-7(6-13)2-3-10(8)16-11(9)14/h2-5H,6H2,1H3
InChIKeyISMTYSMHTBTSPL-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one
CID 59545602
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
CID 25188728
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
2-oxochromene-3,6-dicarboxylic acid
CID 22966

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate?
The IUPAC name of S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate (CID 18681666) is S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate.
What is the SMILES notation for S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate?
The canonical SMILES for S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate is CSC(=O)c1cc2cc(CCl)ccc2oc1=O.
What is the InChIKey of S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate?
The InChIKey is ISMTYSMHTBTSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c1-17-12(15)9-5-8-4-7(6-13)2-3-10(8)16-11(9)14/h2-5H,6H2,1H3.
What are the key properties of S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate?
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate has a molecular weight of 268.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate is sourced from PubChem (CID 18681666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).