3-(4-methyloxan-4-yl)benzenethiol

C12H16OS — CID 58926524

IUPAC3-(4-methyloxan-4-yl)benzenethiol
SMILESCC1(c2cccc(S)c2)CCOCC1
InChIInChI=1S/C12H16OS/c1-12(5-7-13-8-6-12)10-3-2-4-11(14)9-10/h2-4,9,14H,5-8H2,1H3
InChIKeyLDRNCCYBLZAFNM-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.04
Rot. Bonds1

About 3-(4-methyloxan-4-yl)benzenethiol

3-(4-methyloxan-4-yl)benzenethiol (PubChem CID 58926524) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(4-methyloxan-4-yl)benzenethiol.

Molecular Properties

Compound Name3-(4-methyloxan-4-yl)benzenethiol
PubChem CID58926524
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(4-methyloxan-4-yl)benzenethiol
SMILESCC1(c2cccc(S)c2)CCOCC1
InChIInChI=1S/C12H16OS/c1-12(5-7-13-8-6-12)10-3-2-4-11(14)9-10/h2-4,9,14H,5-8H2,1H3
InChIKeyLDRNCCYBLZAFNM-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-methyloxan-4-yl)benzenethiol?
The IUPAC name of 3-(4-methyloxan-4-yl)benzenethiol (CID 58926524) is 3-(4-methyloxan-4-yl)benzenethiol.
What is the SMILES notation for 3-(4-methyloxan-4-yl)benzenethiol?
The canonical SMILES for 3-(4-methyloxan-4-yl)benzenethiol is CC1(c2cccc(S)c2)CCOCC1.
What is the InChIKey of 3-(4-methyloxan-4-yl)benzenethiol?
The InChIKey is LDRNCCYBLZAFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(5-7-13-8-6-12)10-3-2-4-11(14)9-10/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 3-(4-methyloxan-4-yl)benzenethiol?
3-(4-methyloxan-4-yl)benzenethiol has a molecular weight of 208.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyloxan-4-yl)benzenethiol is sourced from PubChem (CID 58926524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).