1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene

C18H22O2S — CID 11630844

IUPAC1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene
SMILESO=S(=O)(C=C=CC1=CCCCC1)CC#CC1=CCCCC1
InChIInChI=1S/C18H22O2S/c19-21(20,15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18/h9,11,13,15H,1-6,10,12,16H2
InChIKeyOGGHRSFVUYKXRT-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.07
Rot. Bonds3

About 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene

1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene (PubChem CID 11630844) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene.

Molecular Properties

Compound Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene
PubChem CID11630844
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene
SMILESO=S(=O)(C=C=CC1=CCCCC1)CC#CC1=CCCCC1
InChIInChI=1S/C18H22O2S/c19-21(20,15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18/h9,11,13,15H,1-6,10,12,16H2
InChIKeyOGGHRSFVUYKXRT-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-propa-1,2-dienylcyclooctene
CID 174562803
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
CID 15500113
(1E)-cyclononene-1-carbaldehyde
CID 22647283
1-ethenylcyclooctene
CID 54012738
5-[2-(cyclohexen-1-yl)ethynyl]-3,4-dihydro-2H-pyran
CID 11286929
8-(cyclohexen-1-yl)oct-7-yn-3-one
CID 101478958
1-[(Z)-prop-1-enyl]cycloheptene
CID 135080303
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene
CID 50901459
[(E)-2-(cyclohexen-1-yl)ethenyl]-methyl-propan-2-ylphosphane
CID 134985320
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
CID 70063613
dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate
CID 11394578
N-butyl-3-(cyclohexen-1-yl)prop-2-ynamide
CID 50917910

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene?
The IUPAC name of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene (CID 11630844) is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene.
What is the SMILES notation for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene?
The canonical SMILES for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene is O=S(=O)(C=C=CC1=CCCCC1)CC#CC1=CCCCC1.
What is the InChIKey of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene?
The InChIKey is OGGHRSFVUYKXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c19-21(20,15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18/h9,11,13,15H,1-6,10,12,16H2.
What are the key properties of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene?
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene has a molecular weight of 302.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene is sourced from PubChem (CID 11630844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).