(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene

C16H18O2S — CID 10061918

IUPAC(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene
SMILESCOC(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c1-17-16(18-2)15(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyFHAXICXAUVCYQI-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.14
Rot. Bonds6

About (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene

(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene (PubChem CID 10061918) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene.

Molecular Properties

Compound Name(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene
PubChem CID10061918
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene
SMILESCOC(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c1-17-16(18-2)15(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyFHAXICXAUVCYQI-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene?
The IUPAC name of (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene (CID 10061918) is (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene.
What is the SMILES notation for (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene?
The canonical SMILES for (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene is COC(OC)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene?
The InChIKey is FHAXICXAUVCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-17-16(18-2)15(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene?
(2,2-dimethoxy-1-phenylethyl)sulfanylbenzene has a molecular weight of 274.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethoxy-1-phenylethyl)sulfanylbenzene is sourced from PubChem (CID 10061918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).