(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

C16H20O2S2 — CID 103344732

IUPAC(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCC1SCC(C(=O)c2cccc(OC3CC3)c2)SC1C
InChIInChI=1S/C16H20O2S2/c1-10-11(2)20-15(9-19-10)16(17)12-4-3-5-14(8-12)18-13-6-7-13/h3-5,8,10-11,13,15H,6-7,9H2,1-2H3
InChIKeyXHRMHHXNTMXAFR-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.04
Rot. Bonds4

About (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (PubChem CID 103344732) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
PubChem CID103344732
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Name(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCC1SCC(C(=O)c2cccc(OC3CC3)c2)SC1C
InChIInChI=1S/C16H20O2S2/c1-10-11(2)20-15(9-19-10)16(17)12-4-3-5-14(8-12)18-13-6-7-13/h3-5,8,10-11,13,15H,6-7,9H2,1-2H3
InChIKeyXHRMHHXNTMXAFR-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyclopropyloxyphenyl)-(thiolan-2-yl)methanone
CID 114521229
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
(3-cyclopropyloxyphenyl)-(4-methylthiomorpholin-3-yl)methanone
CID 103595193
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
1-cyclopropyloxy-3-(1-methoxyethenyl)benzene
CID 70286817
(3-cyclopropyloxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 114521280
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
(3-amino-2-bicyclo[2.2.1]heptanyl)-(3-cyclopropyloxyphenyl)methanone
CID 114523789
(3-cyclopropyloxyphenyl)-(1-methoxycycloheptyl)methanone
CID 114521285
1-(3-cyclopropyloxyphenyl)-2-(methylamino)propan-1-one
CID 114523725
1-(3-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114521136

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (CID 103344732) is (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is CC1SCC(C(=O)c2cccc(OC3CC3)c2)SC1C.
What is the InChIKey of (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The InChIKey is XHRMHHXNTMXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S2/c1-10-11(2)20-15(9-19-10)16(17)12-4-3-5-14(8-12)18-13-6-7-13/h3-5,8,10-11,13,15H,6-7,9H2,1-2H3.
What are the key properties of (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
(3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone has a molecular weight of 308.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyloxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 103344732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).