(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate

C15H13ClO2S — CID 173376426

IUPAC(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClO2S/c1-2-10-3-5-11(6-4-10)15(17)18-12-7-8-14(19)13(16)9-12/h3-9,19H,2H2,1H3
InChIKeyUGOCSYBCOCOAAO-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.41
Rot. Bonds3

About (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate

(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate (PubChem CID 173376426) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
PubChem CID173376426
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClO2S/c1-2-10-3-5-11(6-4-10)15(17)18-12-7-8-14(19)13(16)9-12/h3-9,19H,2H2,1H3
InChIKeyUGOCSYBCOCOAAO-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate
CID 173376248
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate?
The IUPAC name of (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate (CID 173376426) is (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate.
What is the SMILES notation for (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate?
The canonical SMILES for (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate?
The InChIKey is UGOCSYBCOCOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-2-10-3-5-11(6-4-10)15(17)18-12-7-8-14(19)13(16)9-12/h3-9,19H,2H2,1H3.
What are the key properties of (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate?
(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate has a molecular weight of 292.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-sulfanylphenyl) 4-ethylbenzoate is sourced from PubChem (CID 173376426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).