S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate

C14H19ClO3S — CID 19981059

IUPACS-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate
SMILESCCSC(=O)c1ccc(CC)c(OCCOC)c1Cl
InChIInChI=1S/C14H19ClO3S/c1-4-10-6-7-11(14(16)19-5-2)12(15)13(10)18-9-8-17-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyDUVGZDIOPHTUOE-UHFFFAOYSA-N
MW302.82 g/mol
LogP3.82
Rot. Bonds7

About S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate

S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate (PubChem CID 19981059) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate
PubChem CID19981059
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC NameS-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate
SMILESCCSC(=O)c1ccc(CC)c(OCCOC)c1Cl
InChIInChI=1S/C14H19ClO3S/c1-4-10-6-7-11(14(16)19-5-2)12(15)13(10)18-9-8-17-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyDUVGZDIOPHTUOE-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 53.82
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

1-ethyl-4-(2-methoxyethoxy)-2,3-dimethylbenzene
CID 143169475
ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate
CID 103996535
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
1-[2,3-bis(2-methoxyethoxy)-4-methylphenyl]ethanone
CID 123152359
[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate
CID 174554531
2,3-dichloro-4-ethylbenzamide
CID 67592769
2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid
CID 142625424
2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
CID 14851228
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
5-amino-3-chloro-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 107198154
2-[3,5-dichloro-4-(2-methoxyethoxy)anilino]benzoic acid
CID 11602849
2-(2,4-dichlorophenyl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 55662831

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate?
The IUPAC name of S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate (CID 19981059) is S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate.
What is the SMILES notation for S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate?
The canonical SMILES for S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate is CCSC(=O)c1ccc(CC)c(OCCOC)c1Cl.
What is the InChIKey of S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate?
The InChIKey is DUVGZDIOPHTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-4-10-6-7-11(14(16)19-5-2)12(15)13(10)18-9-8-17-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate?
S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate has a molecular weight of 302.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate is sourced from PubChem (CID 19981059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).