[1-(4-methylphenyl)sulfanylcyclopropyl] formate

C11H12O2S — CID 175064178

IUPAC[1-(4-methylphenyl)sulfanylcyclopropyl] formate
SMILESCc1ccc(SC2(OC=O)CC2)cc1
InChIInChI=1S/C11H12O2S/c1-9-2-4-10(5-3-9)14-11(6-7-11)13-8-12/h2-5,8H,6-7H2,1H3
InChIKeyZSAGOYWVXVYJQM-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.75
Rot. Bonds4

About [1-(4-methylphenyl)sulfanylcyclopropyl] formate

[1-(4-methylphenyl)sulfanylcyclopropyl] formate (PubChem CID 175064178) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfanylcyclopropyl] formate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfanylcyclopropyl] formate
PubChem CID175064178
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name[1-(4-methylphenyl)sulfanylcyclopropyl] formate
SMILESCc1ccc(SC2(OC=O)CC2)cc1
InChIInChI=1S/C11H12O2S/c1-9-2-4-10(5-3-9)14-11(6-7-11)13-8-12/h2-5,8H,6-7H2,1H3
InChIKeyZSAGOYWVXVYJQM-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfanylcyclopropyl] formate?
The IUPAC name of [1-(4-methylphenyl)sulfanylcyclopropyl] formate (CID 175064178) is [1-(4-methylphenyl)sulfanylcyclopropyl] formate.
What is the SMILES notation for [1-(4-methylphenyl)sulfanylcyclopropyl] formate?
The canonical SMILES for [1-(4-methylphenyl)sulfanylcyclopropyl] formate is Cc1ccc(SC2(OC=O)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfanylcyclopropyl] formate?
The InChIKey is ZSAGOYWVXVYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-9-2-4-10(5-3-9)14-11(6-7-11)13-8-12/h2-5,8H,6-7H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfanylcyclopropyl] formate?
[1-(4-methylphenyl)sulfanylcyclopropyl] formate has a molecular weight of 208.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfanylcyclopropyl] formate is sourced from PubChem (CID 175064178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).