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

C14H18O2S2 — CID 79970623

IUPAC1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)C2CSCCS2)cc1
InChIInChI=1S/C14H18O2S2/c1-10(2)16-12-5-3-11(4-6-12)14(15)13-9-17-7-8-18-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyUUIACUJSQATBJC-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.51
Rot. Bonds4

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

1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone (PubChem CID 79970623) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
PubChem CID79970623
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)C2CSCCS2)cc1
InChIInChI=1S/C14H18O2S2/c1-10(2)16-12-5-3-11(4-6-12)14(15)13-9-17-7-8-18-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyUUIACUJSQATBJC-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propan-2-yloxyphenyl)-(thian-2-yl)methanone
CID 80622537
1,4-dithian-2-yl-(4-ethylphenyl)methanone
CID 79972415
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115386074
(4-propan-2-ylcyclohexyl)-(4-propan-2-yloxyphenyl)methanone
CID 65424083
(4-propan-2-yloxyphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940602
(4-ethylcyclohexyl)-(4-propan-2-yloxyphenyl)methanone
CID 65393507
3-(4-propan-2-yloxybenzoyl)cyclopentan-1-one
CID 79638659
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115997723
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 146080338
2,3-dihydro-1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 43339571

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone (CID 79970623) is 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)C2CSCCS2)cc1.
What is the InChIKey of 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is UUIACUJSQATBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-10(2)16-12-5-3-11(4-6-12)14(15)13-9-17-7-8-18-13/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone?
1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 282.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 79970623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).