S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate

C14H13ClO3S2 — CID 87602305

IUPACS-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate
SMILESCOc1ccc(CSC(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C14H13ClO3S2/c1-17-10-4-3-9(11(7-10)18-2)8-19-14(16)12-5-6-13(15)20-12/h3-7H,8H2,1-2H3
InChIKeyILAROKYJDCBZHJ-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.49
Rot. Bonds5

About S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate

S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate (PubChem CID 87602305) has the molecular formula C14H13ClO3S2 and a molecular weight of 328.84 g/mol. Its IUPAC name is S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate.

Molecular Properties

Compound NameS-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate
PubChem CID87602305
Molecular FormulaC14H13ClO3S2
Molecular Weight328.84 g/mol
Exact Mass328.00
IUPAC NameS-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate
SMILESCOc1ccc(CSC(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C14H13ClO3S2/c1-17-10-4-3-9(11(7-10)18-2)8-19-14(16)12-5-6-13(15)20-12/h3-7H,8H2,1-2H3
InChIKeyILAROKYJDCBZHJ-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
CID 112606193
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146845
(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
CID 8939939
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 27768699
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 4791187
2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
CID 175249444
5-chloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 4176864
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619175
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methoxybenzoic acid
CID 78980996
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372

Frequently Asked Questions

What is the IUPAC name of S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate?
The IUPAC name of S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate (CID 87602305) is S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate.
What is the SMILES notation for S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate?
The canonical SMILES for S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate is COc1ccc(CSC(=O)c2ccc(Cl)s2)c(OC)c1.
What is the InChIKey of S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate?
The InChIKey is ILAROKYJDCBZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S2/c1-17-10-4-3-9(11(7-10)18-2)8-19-14(16)12-5-6-13(15)20-12/h3-7H,8H2,1-2H3.
What are the key properties of S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate?
S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate has a molecular weight of 328.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate is sourced from PubChem (CID 87602305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).