S-(2-methoxyethyl) 4-methoxybenzenecarbothioate

C11H14O3S — CID 121219372

IUPACS-(2-methoxyethyl) 4-methoxybenzenecarbothioate
SMILESCOCCSC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O3S/c1-13-7-8-15-11(12)9-3-5-10(14-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyCWKVWKHYVWGVKS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.21
Rot. Bonds5

About S-(2-methoxyethyl) 4-methoxybenzenecarbothioate

S-(2-methoxyethyl) 4-methoxybenzenecarbothioate (PubChem CID 121219372) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is S-(2-methoxyethyl) 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 4-methoxybenzenecarbothioate
PubChem CID121219372
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC NameS-(2-methoxyethyl) 4-methoxybenzenecarbothioate
SMILESCOCCSC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O3S/c1-13-7-8-15-11(12)9-3-5-10(14-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyCWKVWKHYVWGVKS-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
1-N',4-N'-bis(4-methoxybenzoyl)butanedihydrazide
CID 3140699
5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 21402536
N-[(E)-but-2-enyl]-4-methoxybenzamide;ethane
CID 178010444
N-formyl-4-methoxybenzamide
CID 10856056
S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
CID 121220366

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 4-methoxybenzenecarbothioate?
The IUPAC name of S-(2-methoxyethyl) 4-methoxybenzenecarbothioate (CID 121219372) is S-(2-methoxyethyl) 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(2-methoxyethyl) 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(2-methoxyethyl) 4-methoxybenzenecarbothioate is COCCSC(=O)c1ccc(OC)cc1.
What is the InChIKey of S-(2-methoxyethyl) 4-methoxybenzenecarbothioate?
The InChIKey is CWKVWKHYVWGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-13-7-8-15-11(12)9-3-5-10(14-2)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of S-(2-methoxyethyl) 4-methoxybenzenecarbothioate?
S-(2-methoxyethyl) 4-methoxybenzenecarbothioate has a molecular weight of 226.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 4-methoxybenzenecarbothioate is sourced from PubChem (CID 121219372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).