2-(4-methyl-2-nitrophenyl)sulfanylethanol

C9H11NO3S — CID 43446267

IUPAC2-(4-methyl-2-nitrophenyl)sulfanylethanol
SMILESCc1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7-2-3-9(14-5-4-11)8(6-7)10(12)13/h2-3,6,11H,4-5H2,1H3
InChIKeyKBWWCFWMUXMBPJ-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.99
Rot. Bonds4

About 2-(4-methyl-2-nitrophenyl)sulfanylethanol

2-(4-methyl-2-nitrophenyl)sulfanylethanol (PubChem CID 43446267) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenyl)sulfanylethanol
PubChem CID43446267
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(4-methyl-2-nitrophenyl)sulfanylethanol
SMILESCc1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7-2-3-9(14-5-4-11)8(6-7)10(12)13/h2-3,6,11H,4-5H2,1H3
InChIKeyKBWWCFWMUXMBPJ-UHFFFAOYSA-N
XLogP1.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1,4-dimethyl-2-nitrobenzene
CID 20849377
(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6182411
2-(4-methyl-2-nitrosophenyl)sulfanylethanol
CID 163988045
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
4-methyl-2-nitrophenolate
CID 6989903
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenyl)sulfanylethanol?
The IUPAC name of 2-(4-methyl-2-nitrophenyl)sulfanylethanol (CID 43446267) is 2-(4-methyl-2-nitrophenyl)sulfanylethanol.
What is the SMILES notation for 2-(4-methyl-2-nitrophenyl)sulfanylethanol?
The canonical SMILES for 2-(4-methyl-2-nitrophenyl)sulfanylethanol is Cc1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenyl)sulfanylethanol?
The InChIKey is KBWWCFWMUXMBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-2-3-9(14-5-4-11)8(6-7)10(12)13/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 2-(4-methyl-2-nitrophenyl)sulfanylethanol?
2-(4-methyl-2-nitrophenyl)sulfanylethanol has a molecular weight of 213.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenyl)sulfanylethanol is sourced from PubChem (CID 43446267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).