(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone

C16H22O2S2 — CID 115386074

IUPAC(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
SMILESCCC1SCCSC1C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H22O2S2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyAAYDJYPLDBIQII-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.28
Rot. Bonds5

About (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone

(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone (PubChem CID 115386074) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
PubChem CID115386074
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
SMILESCCC1SCCSC1C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H22O2S2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyAAYDJYPLDBIQII-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 79970623
(4-ethylcyclohexyl)-(4-propan-2-yloxyphenyl)methanone
CID 65393507
(4-propan-2-yloxyphenyl)-(thian-2-yl)methanone
CID 80622537
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 113299297
(4-propan-2-ylcyclohexyl)-(4-propan-2-yloxyphenyl)methanone
CID 65424083
(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone
CID 115386029
(4-propan-2-yloxyphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940602
3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 76951280
2-amino-2-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116557003
2,3-dihydrofuran-4-yl-(3-ethyl-1,4-dithian-2-yl)methanone
CID 130579316
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone (CID 115386074) is (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone is CCC1SCCSC1C(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is AAYDJYPLDBIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 310.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 115386074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).