1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene

C12H17ClOS — CID 13379154

IUPAC1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene
SMILESCCOC(C)(Cl)CSc1ccc(C)cc1
InChIInChI=1S/C12H17ClOS/c1-4-14-12(3,13)9-15-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyCHTYPHCTUUFWHZ-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.08
Rot. Bonds5

About 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene

1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene (PubChem CID 13379154) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene
PubChem CID13379154
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene
SMILESCCOC(C)(Cl)CSc1ccc(C)cc1
InChIInChI=1S/C12H17ClOS/c1-4-14-12(3,13)9-15-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyCHTYPHCTUUFWHZ-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene?
The IUPAC name of 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene (CID 13379154) is 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene?
The canonical SMILES for 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene is CCOC(C)(Cl)CSc1ccc(C)cc1.
What is the InChIKey of 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene?
The InChIKey is CHTYPHCTUUFWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-4-14-12(3,13)9-15-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene?
1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene has a molecular weight of 244.79 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-ethoxypropyl)sulfanyl-4-methylbenzene is sourced from PubChem (CID 13379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).