(3-methylsulfanyl-2-nitrophenyl)methanol

C8H9NO3S — CID 19966258

IUPAC(3-methylsulfanyl-2-nitrophenyl)methanol
SMILESCSc1cccc(CO)c1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,10H,5H2,1H3
InChIKeyXLVNZGJFOWYQOS-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.81
Rot. Bonds3

About (3-methylsulfanyl-2-nitrophenyl)methanol

(3-methylsulfanyl-2-nitrophenyl)methanol (PubChem CID 19966258) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (3-methylsulfanyl-2-nitrophenyl)methanol.

Molecular Properties

Compound Name(3-methylsulfanyl-2-nitrophenyl)methanol
PubChem CID19966258
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(3-methylsulfanyl-2-nitrophenyl)methanol
SMILESCSc1cccc(CO)c1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,10H,5H2,1H3
InChIKeyXLVNZGJFOWYQOS-UHFFFAOYSA-N
XLogP1.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.81
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 (3-methylsulfanyl-2-nitrophenyl)methanol?
The IUPAC name of (3-methylsulfanyl-2-nitrophenyl)methanol (CID 19966258) is (3-methylsulfanyl-2-nitrophenyl)methanol.
What is the SMILES notation for (3-methylsulfanyl-2-nitrophenyl)methanol?
The canonical SMILES for (3-methylsulfanyl-2-nitrophenyl)methanol is CSc1cccc(CO)c1[N+](=O)[O-].
What is the InChIKey of (3-methylsulfanyl-2-nitrophenyl)methanol?
The InChIKey is XLVNZGJFOWYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,10H,5H2,1H3.
What are the key properties of (3-methylsulfanyl-2-nitrophenyl)methanol?
(3-methylsulfanyl-2-nitrophenyl)methanol has a molecular weight of 199.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-2-nitrophenyl)methanol is sourced from PubChem (CID 19966258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).