1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene

C11H12ClNO2S — CID 586757

IUPAC1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2S/c1-2-7-16-11(8-13(14)15)9-3-5-10(12)6-4-9/h2-6,11H,1,7-8H2
InChIKeyBXFHTZGQVCCJQF-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.58
Rot. Bonds6

About 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene

1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene (PubChem CID 586757) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
PubChem CID586757
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2S/c1-2-7-16-11(8-13(14)15)9-3-5-10(12)6-4-9/h2-6,11H,1,7-8H2
InChIKeyBXFHTZGQVCCJQF-UHFFFAOYSA-N
XLogP3.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nitralamine Hydrochloride
CID 23724975
CID 15030
CID 15030
Nitralamine
CID 15031
2-[1-(4-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008564
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
1-Chloro-4-(2-nitro-1-phenylsulfanylethyl)benzene
CID 13956507
Benzene, 1-chloro-4-(2-nitropropyl)-
CID 11344665
1-Chloro-4-(1-nitropropan-2-yl)benzene
CID 11367644
1-(4-Chlorophenyl)-2-nitroethane
CID 11469495
1-chloro-4-[(2R)-1-nitropropan-2-yl]benzene
CID 11816478
2-[1-(4-Chlorophenyl)-2-nitro-propyl]sulfanylethanamine
CID 3008566
2-[1-(3-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008570

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The IUPAC name of 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene (CID 586757) is 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene is C=CCSC(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The InChIKey is BXFHTZGQVCCJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-2-7-16-11(8-13(14)15)9-3-5-10(12)6-4-9/h2-6,11H,1,7-8H2.
What are the key properties of 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene has a molecular weight of 257.74 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene is sourced from PubChem (CID 586757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).