2-(3-methyl-5-nitrophenyl)sulfanylethanol

C9H11NO3S — CID 112649391

IUPAC2-(3-methyl-5-nitrophenyl)sulfanylethanol
SMILESCc1cc(SCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7-4-8(10(12)13)6-9(5-7)14-3-2-11/h4-6,11H,2-3H2,1H3
InChIKeyDGLDFIJFGBCJKZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.99
Rot. Bonds4

About 2-(3-methyl-5-nitrophenyl)sulfanylethanol

2-(3-methyl-5-nitrophenyl)sulfanylethanol (PubChem CID 112649391) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(3-methyl-5-nitrophenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(3-methyl-5-nitrophenyl)sulfanylethanol
PubChem CID112649391
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(3-methyl-5-nitrophenyl)sulfanylethanol
SMILESCc1cc(SCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7-4-8(10(12)13)6-9(5-7)14-3-2-11/h4-6,11H,2-3H2,1H3
InChIKeyDGLDFIJFGBCJKZ-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitrophenyl)sulfanylethanol?
The IUPAC name of 2-(3-methyl-5-nitrophenyl)sulfanylethanol (CID 112649391) is 2-(3-methyl-5-nitrophenyl)sulfanylethanol.
What is the SMILES notation for 2-(3-methyl-5-nitrophenyl)sulfanylethanol?
The canonical SMILES for 2-(3-methyl-5-nitrophenyl)sulfanylethanol is Cc1cc(SCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-nitrophenyl)sulfanylethanol?
The InChIKey is DGLDFIJFGBCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-4-8(10(12)13)6-9(5-7)14-3-2-11/h4-6,11H,2-3H2,1H3.
What are the key properties of 2-(3-methyl-5-nitrophenyl)sulfanylethanol?
2-(3-methyl-5-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-(3-methyl-5-nitrophenyl)sulfanylethanol is sourced from PubChem (CID 112649391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).