4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one

C10H14OS — CID 167167872

IUPAC4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
SMILESCC(=O)CCSC1=CC=CCC1
InChIInChI=1S/C10H14OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-3,5H,4,6-8H2,1H3
InChIKeyZNUIJLDAGOOGHM-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.93
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one

4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one (PubChem CID 167167872) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
PubChem CID167167872
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
SMILESCC(=O)CCSC1=CC=CCC1
InChIInChI=1S/C10H14OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-3,5H,4,6-8H2,1H3
InChIKeyZNUIJLDAGOOGHM-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine
CID 144977053
(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
CID 15369277
benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate
CID 143224740
4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one
CID 156751560
1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene
CID 144519168
N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide
CID 142964491
4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutan-2-one
CID 19750929
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
cyclohexa-1,3-dien-1-ol;ethane;propane
CID 143588772

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one (CID 167167872) is 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one is CC(=O)CCSC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one?
The InChIKey is ZNUIJLDAGOOGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-3,5H,4,6-8H2,1H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one?
4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one has a molecular weight of 182.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one is sourced from PubChem (CID 167167872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).