S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate

C14H19ClO3S — CID 167096006

IUPACS-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate
SMILESCCOc1cc(C(=O)SCC)c(Cl)c(OCC)c1C
InChIInChI=1S/C14H19ClO3S/c1-5-17-11-8-10(14(16)19-7-3)12(15)13(9(11)4)18-6-2/h8H,5-7H2,1-4H3
InChIKeyJISURDYGEFFMJM-UHFFFAOYSA-N
MW302.82 g/mol
LogP4.34
Rot. Bonds6

About S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate

S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate (PubChem CID 167096006) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate
PubChem CID167096006
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC NameS-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate
SMILESCCOc1cc(C(=O)SCC)c(Cl)c(OCC)c1C
InChIInChI=1S/C14H19ClO3S/c1-5-17-11-8-10(14(16)19-7-3)12(15)13(9(11)4)18-6-2/h8H,5-7H2,1-4H3
InChIKeyJISURDYGEFFMJM-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
CID 155595638
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate
CID 19981059
6-chloro-3,4-diethoxy-2-methylbenzoic acid
CID 140590154
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
2-chloro-4,5-diethoxybenzamide
CID 82268164
(2-aminophenyl)-(4-ethoxy-2,3,6-trimethylphenyl)methanone
CID 82266269
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate?
The IUPAC name of S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate (CID 167096006) is S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate.
What is the SMILES notation for S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate?
The canonical SMILES for S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate is CCOc1cc(C(=O)SCC)c(Cl)c(OCC)c1C.
What is the InChIKey of S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate?
The InChIKey is JISURDYGEFFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-5-17-11-8-10(14(16)19-7-3)12(15)13(9(11)4)18-6-2/h8H,5-7H2,1-4H3.
What are the key properties of S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate?
S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate has a molecular weight of 302.82 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-chloro-3,5-diethoxy-4-methylbenzenecarbothioate is sourced from PubChem (CID 167096006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).