[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate

C14H18ClNO3S2 — CID 134974848

IUPAC[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
SMILESCCOC(=S)SC(CCc1ccc(Cl)nc1)COC(C)=O
InChIInChI=1S/C14H18ClNO3S2/c1-3-18-14(20)21-12(9-19-10(2)17)6-4-11-5-7-13(15)16-8-11/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyHOZKGMDSSOATHX-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.65
Rot. Bonds7

About [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate

[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate (PubChem CID 134974848) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate.

Molecular Properties

Compound Name[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
PubChem CID134974848
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
SMILESCCOC(=S)SC(CCc1ccc(Cl)nc1)COC(C)=O
InChIInChI=1S/C14H18ClNO3S2/c1-3-18-14(20)21-12(9-19-10(2)17)6-4-11-5-7-13(15)16-8-11/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyHOZKGMDSSOATHX-UHFFFAOYSA-N
XLogP3.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate?
The IUPAC name of [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate (CID 134974848) is [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate.
What is the SMILES notation for [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate?
The canonical SMILES for [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate is CCOC(=S)SC(CCc1ccc(Cl)nc1)COC(C)=O.
What is the InChIKey of [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate?
The InChIKey is HOZKGMDSSOATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-3-18-14(20)21-12(9-19-10(2)17)6-4-11-5-7-13(15)16-8-11/h5,7-8,12H,3-4,6,9H2,1-2H3.
What are the key properties of [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate?
[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate has a molecular weight of 347.89 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate is sourced from PubChem (CID 134974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).