4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol

C11H13NO2S — CID 170478776

IUPAC4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
SMILESCc1ccc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2S/c1-9-5-6-10(4-2-3-7-15)8-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3
InChIKeySHVRRNSMFCEICU-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.24
Rot. Bonds4

About 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol

4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol (PubChem CID 170478776) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
PubChem CID170478776
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
SMILESCc1ccc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2S/c1-9-5-6-10(4-2-3-7-15)8-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3
InChIKeySHVRRNSMFCEICU-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.24
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498
N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
CID 79347646
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol (CID 170478776) is 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol is Cc1ccc(C=CCCS)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol?
The InChIKey is SHVRRNSMFCEICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9-5-6-10(4-2-3-7-15)8-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3.
What are the key properties of 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol?
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol has a molecular weight of 223.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).