S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate

C18H10Cl2N2O4S — CID 2743821

IUPACS-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate
SMILESO=C(Sc1ccccn1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10Cl2N2O4S/c19-12-5-7-15(13(20)10-12)26-16-6-4-11(9-14(16)22(24)25)18(23)27-17-3-1-2-8-21-17/h1-10H
InChIKeyBBRZBINNRRTOGB-UHFFFAOYSA-N
MW421.26 g/mol
LogP6.02
Rot. Bonds5

About S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate

S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate (PubChem CID 2743821) has the molecular formula C18H10Cl2N2O4S and a molecular weight of 421.26 g/mol. Its IUPAC name is S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate
PubChem CID2743821
Molecular FormulaC18H10Cl2N2O4S
Molecular Weight421.26 g/mol
Exact Mass419.97
IUPAC NameS-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate
SMILESO=C(Sc1ccccn1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10Cl2N2O4S/c19-12-5-7-15(13(20)10-12)26-16-6-4-11(9-14(16)22(24)25)18(23)27-17-3-1-2-8-21-17/h1-10H
InChIKeyBBRZBINNRRTOGB-UHFFFAOYSA-N
XLogP6.02
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.26
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
2-chloro-3-(4-chloro-2-nitrophenoxy)pyridine
CID 12569050
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
CID 19594562
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate?
The IUPAC name of S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate (CID 2743821) is S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate.
What is the SMILES notation for S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate?
The canonical SMILES for S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate is O=C(Sc1ccccn1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate?
The InChIKey is BBRZBINNRRTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N2O4S/c19-12-5-7-15(13(20)10-12)26-16-6-4-11(9-14(16)22(24)25)18(23)27-17-3-1-2-8-21-17/h1-10H.
What are the key properties of S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate?
S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate has a molecular weight of 421.26 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 4-(2,4-dichlorophenoxy)-3-nitrobenzenecarbothioate is sourced from PubChem (CID 2743821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).