4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol

C14H10ClNO2S — CID 54560648

IUPAC4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
SMILESO=[N+]([O-])c1ccc(C=C(Cl)c2ccc(S)cc2)cc1
InChIInChI=1S/C14H10ClNO2S/c15-14(11-3-7-13(19)8-4-11)9-10-1-5-12(6-2-10)16(17)18/h1-9,19H
InChIKeyZQHKVPQQULQLCP-UHFFFAOYSA-N
MW291.76 g/mol
LogP4.62
Rot. Bonds3

About 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol

4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol (PubChem CID 54560648) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol.

Molecular Properties

Compound Name4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
PubChem CID54560648
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
SMILESO=[N+]([O-])c1ccc(C=C(Cl)c2ccc(S)cc2)cc1
InChIInChI=1S/C14H10ClNO2S/c15-14(11-3-7-13(19)8-4-11)9-10-1-5-12(6-2-10)16(17)18/h1-9,19H
InChIKeyZQHKVPQQULQLCP-UHFFFAOYSA-N
XLogP4.62
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
benzenethiol;1,4-dinitrobenzene
CID 174543198
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol?
The IUPAC name of 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol (CID 54560648) is 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol.
What is the SMILES notation for 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol?
The canonical SMILES for 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol is O=[N+]([O-])c1ccc(C=C(Cl)c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol?
The InChIKey is ZQHKVPQQULQLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c15-14(11-3-7-13(19)8-4-11)9-10-1-5-12(6-2-10)16(17)18/h1-9,19H.
What are the key properties of 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol?
4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol has a molecular weight of 291.76 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol is sourced from PubChem (CID 54560648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).