S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate

C15H15ClO3S2 — CID 10736121

IUPACS-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
SMILESCC(=O)SSC1(Cl)C(=O)c2ccccc2OC12CCCC2
InChIInChI=1S/C15H15ClO3S2/c1-10(17)20-21-15(16)13(18)11-6-2-3-7-12(11)19-14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPMMCPJJPZIUSAY-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.44
Rot. Bonds2

About S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate

S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate (PubChem CID 10736121) has the molecular formula C15H15ClO3S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate.

Molecular Properties

Compound NameS-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
PubChem CID10736121
Molecular FormulaC15H15ClO3S2
Molecular Weight342.87 g/mol
Exact Mass342.02
IUPAC NameS-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
SMILESCC(=O)SSC1(Cl)C(=O)c2ccccc2OC12CCCC2
InChIInChI=1S/C15H15ClO3S2/c1-10(17)20-21-15(16)13(18)11-6-2-3-7-12(11)19-14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPMMCPJJPZIUSAY-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
CID 10756814
3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
CID 11140652
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
CID 11837042
CID 10939991
CID 10939991
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
CID 15189154
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
CID 102235698
CID 102235698
1-(2,2-dimethylchromen-4-yl)ethanone;ethane
CID 91394959
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate
CID 164822951

Frequently Asked Questions

What is the IUPAC name of S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate?
The IUPAC name of S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate (CID 10736121) is S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate.
What is the SMILES notation for S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate?
The canonical SMILES for S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate is CC(=O)SSC1(Cl)C(=O)c2ccccc2OC12CCCC2.
What is the InChIKey of S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate?
The InChIKey is PMMCPJJPZIUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S2/c1-10(17)20-21-15(16)13(18)11-6-2-3-7-12(11)19-14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate?
S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate has a molecular weight of 342.87 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate is sourced from PubChem (CID 10736121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).