S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate

C15H11ClO3S2 — CID 12596573

IUPACS-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SSC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClO3S2/c1-19-13-8-4-11(5-9-13)15(18)21-20-14(17)10-2-6-12(16)7-3-10/h2-9H,1H3
InChIKeyPYKIGDBJZCLIPH-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.71
Rot. Bonds3

About S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate

S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate (PubChem CID 12596573) has the molecular formula C15H11ClO3S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
PubChem CID12596573
Molecular FormulaC15H11ClO3S2
Molecular Weight338.84 g/mol
Exact Mass337.98
IUPAC NameS-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SSC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClO3S2/c1-19-13-8-4-11(5-9-13)15(18)21-20-14(17)10-2-6-12(16)7-3-10/h2-9H,1H3
InChIKeyPYKIGDBJZCLIPH-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
S-(4-methylphenyl)sulfanyl 4-methoxybenzenecarbothioate
CID 15469183
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
4-chloro-N-[2-(4-methoxyphenyl)-2-oxoacetyl]benzamide
CID 102136458
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate?
The IUPAC name of S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate (CID 12596573) is S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate is COc1ccc(C(=O)SSC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate?
The InChIKey is PYKIGDBJZCLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S2/c1-19-13-8-4-11(5-9-13)15(18)21-20-14(17)10-2-6-12(16)7-3-10/h2-9H,1H3.
What are the key properties of S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate?
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate has a molecular weight of 338.84 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate is sourced from PubChem (CID 12596573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).