4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol

C11H13NO4S2 — CID 170479254

IUPAC4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
SMILESCS(=O)(=O)c1ccc(C=CCCS)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4S2/c1-18(15,16)10-6-5-9(4-2-3-7-17)11(8-10)12(13)14/h2,4-6,8,17H,3,7H2,1H3
InChIKeyYQOQIKXCQIWSTN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.33
Rot. Bonds5

About 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol

4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol (PubChem CID 170479254) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
PubChem CID170479254
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
SMILESCS(=O)(=O)c1ccc(C=CCCS)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4S2/c1-18(15,16)10-6-5-9(4-2-3-7-17)11(8-10)12(13)14/h2,4-6,8,17H,3,7H2,1H3
InChIKeyYQOQIKXCQIWSTN-UHFFFAOYSA-N
XLogP2.33
TPSA77.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
CID 169476352
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
CID 87568273
4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169470486
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol (CID 170479254) is 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol is CS(=O)(=O)c1ccc(C=CCCS)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol?
The InChIKey is YQOQIKXCQIWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-18(15,16)10-6-5-9(4-2-3-7-17)11(8-10)12(13)14/h2,4-6,8,17H,3,7H2,1H3.
What are the key properties of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol?
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol has a molecular weight of 287.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).