S-methylsulfanyl 4-methoxybenzenecarbothioate

C9H10O2S2 — CID 15469179

IUPACS-methylsulfanyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SSC)cc1
InChIInChI=1S/C9H10O2S2/c1-11-8-5-3-7(4-6-8)9(10)13-12-2/h3-6H,1-2H3
InChIKeyICXAWHHODVSDCV-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.85
Rot. Bonds3

About S-methylsulfanyl 4-methoxybenzenecarbothioate

S-methylsulfanyl 4-methoxybenzenecarbothioate (PubChem CID 15469179) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is S-methylsulfanyl 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-methylsulfanyl 4-methoxybenzenecarbothioate
PubChem CID15469179
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC NameS-methylsulfanyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SSC)cc1
InChIInChI=1S/C9H10O2S2/c1-11-8-5-3-7(4-6-8)9(10)13-12-2/h3-6H,1-2H3
InChIKeyICXAWHHODVSDCV-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
S-(4-methylphenyl)sulfanyl 4-methoxybenzenecarbothioate
CID 15469183
S-methylsulfanyl benzenecarbothioate
CID 15469185
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
CID 121220366
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
4-methoxybenzoic acid;silver
CID 140722019
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of S-methylsulfanyl 4-methoxybenzenecarbothioate?
The IUPAC name of S-methylsulfanyl 4-methoxybenzenecarbothioate (CID 15469179) is S-methylsulfanyl 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-methylsulfanyl 4-methoxybenzenecarbothioate?
The canonical SMILES for S-methylsulfanyl 4-methoxybenzenecarbothioate is COc1ccc(C(=O)SSC)cc1.
What is the InChIKey of S-methylsulfanyl 4-methoxybenzenecarbothioate?
The InChIKey is ICXAWHHODVSDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c1-11-8-5-3-7(4-6-8)9(10)13-12-2/h3-6H,1-2H3.
What are the key properties of S-methylsulfanyl 4-methoxybenzenecarbothioate?
S-methylsulfanyl 4-methoxybenzenecarbothioate has a molecular weight of 214.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methylsulfanyl 4-methoxybenzenecarbothioate is sourced from PubChem (CID 15469179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).