4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol

C10H12O2S — CID 18996070

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol
SMILESCC1(c2ccc(S)cc2)OCCO1
InChIInChI=1S/C10H12O2S/c1-10(11-6-7-12-10)8-2-4-9(13)5-3-8/h2-5,13H,6-7H2,1H3
InChIKeyHRQXDWVFPQBPJQ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.19
Rot. Bonds1

About 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol

4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol (PubChem CID 18996070) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol
PubChem CID18996070
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol
SMILESCC1(c2ccc(S)cc2)OCCO1
InChIInChI=1S/C10H12O2S/c1-10(11-6-7-12-10)8-2-4-9(13)5-3-8/h2-5,13H,6-7H2,1H3
InChIKeyHRQXDWVFPQBPJQ-UHFFFAOYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol (CID 18996070) is 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol is CC1(c2ccc(S)cc2)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol?
The InChIKey is HRQXDWVFPQBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(11-6-7-12-10)8-2-4-9(13)5-3-8/h2-5,13H,6-7H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol?
4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol has a molecular weight of 196.27 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)benzenethiol is sourced from PubChem (CID 18996070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).