S-(2-carbonochloridoyloxyethyl) benzenecarbothioate

C10H9ClO3S — CID 71349045

IUPACS-(2-carbonochloridoyloxyethyl) benzenecarbothioate
SMILESO=C(Cl)OCCSC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO3S/c11-10(13)14-6-7-15-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOXNOGNRAECGSNA-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.94
Rot. Bonds4

About S-(2-carbonochloridoyloxyethyl) benzenecarbothioate

S-(2-carbonochloridoyloxyethyl) benzenecarbothioate (PubChem CID 71349045) has the molecular formula C10H9ClO3S and a molecular weight of 244.70 g/mol. Its IUPAC name is S-(2-carbonochloridoyloxyethyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-carbonochloridoyloxyethyl) benzenecarbothioate
PubChem CID71349045
Molecular FormulaC10H9ClO3S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC NameS-(2-carbonochloridoyloxyethyl) benzenecarbothioate
SMILESO=C(Cl)OCCSC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO3S/c11-10(13)14-6-7-15-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOXNOGNRAECGSNA-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate
CID 142109399
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-decyl benzenecarbothioate
CID 11616108
2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
CID 154936109
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
CID 11687552
2-(4-benzoyl-2-hydroxyphenoxy)ethyl carbonochloridate
CID 19812164
S-amino benzenecarbothioate
CID 569822
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate
CID 177065201
benzamide;ethyl carbonochloridate;hydrochloride
CID 174390729
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734

Frequently Asked Questions

What is the IUPAC name of S-(2-carbonochloridoyloxyethyl) benzenecarbothioate?
The IUPAC name of S-(2-carbonochloridoyloxyethyl) benzenecarbothioate (CID 71349045) is S-(2-carbonochloridoyloxyethyl) benzenecarbothioate.
What is the SMILES notation for S-(2-carbonochloridoyloxyethyl) benzenecarbothioate?
The canonical SMILES for S-(2-carbonochloridoyloxyethyl) benzenecarbothioate is O=C(Cl)OCCSC(=O)c1ccccc1.
What is the InChIKey of S-(2-carbonochloridoyloxyethyl) benzenecarbothioate?
The InChIKey is OXNOGNRAECGSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3S/c11-10(13)14-6-7-15-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of S-(2-carbonochloridoyloxyethyl) benzenecarbothioate?
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate has a molecular weight of 244.70 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-carbonochloridoyloxyethyl) benzenecarbothioate is sourced from PubChem (CID 71349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).