S-iodo 4-methoxybenzenecarbothioate

C8H7IO2S — CID 12887177

IUPACS-iodo 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SI)cc1
InChIInChI=1S/C8H7IO2S/c1-11-7-4-2-6(3-5-7)8(10)12-9/h2-5H,1H3
InChIKeyDOONIMGBOJEAHQ-UHFFFAOYSA-N
MW294.11 g/mol
LogP2.92
Rot. Bonds2

About S-iodo 4-methoxybenzenecarbothioate

S-iodo 4-methoxybenzenecarbothioate (PubChem CID 12887177) has the molecular formula C8H7IO2S and a molecular weight of 294.11 g/mol. Its IUPAC name is S-iodo 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-iodo 4-methoxybenzenecarbothioate
PubChem CID12887177
Molecular FormulaC8H7IO2S
Molecular Weight294.11 g/mol
Exact Mass293.92
IUPAC NameS-iodo 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SI)cc1
InChIInChI=1S/C8H7IO2S/c1-11-7-4-2-6(3-5-7)8(10)12-9/h2-5H,1H3
InChIKeyDOONIMGBOJEAHQ-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
CID 12714057
CID 12714057
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
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of S-iodo 4-methoxybenzenecarbothioate?
The IUPAC name of S-iodo 4-methoxybenzenecarbothioate (CID 12887177) is S-iodo 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-iodo 4-methoxybenzenecarbothioate?
The canonical SMILES for S-iodo 4-methoxybenzenecarbothioate is COc1ccc(C(=O)SI)cc1.
What is the InChIKey of S-iodo 4-methoxybenzenecarbothioate?
The InChIKey is DOONIMGBOJEAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO2S/c1-11-7-4-2-6(3-5-7)8(10)12-9/h2-5H,1H3.
What are the key properties of S-iodo 4-methoxybenzenecarbothioate?
S-iodo 4-methoxybenzenecarbothioate has a molecular weight of 294.11 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-iodo 4-methoxybenzenecarbothioate is sourced from PubChem (CID 12887177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).