1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene

C18H22S — CID 15500113

IUPAC1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
SMILESC(#CC1=CCCCC1)CSCC#CC1=CCCCC1
InChIInChI=1S/C18H22S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h9,11H,1-6,10,12,15-16H2
InChIKeyURSQQJYXBMEZHM-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.73
Rot. Bonds2

About 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene

1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene (PubChem CID 15500113) has the molecular formula C18H22S and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene.

Molecular Properties

Compound Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
PubChem CID15500113
Molecular FormulaC18H22S
Molecular Weight270.44 g/mol
Exact Mass270.14
IUPAC Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
SMILESC(#CC1=CCCCC1)CSCC#CC1=CCCCC1
InChIInChI=1S/C18H22S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h9,11H,1-6,10,12,15-16H2
InChIKeyURSQQJYXBMEZHM-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene
CID 50901459
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-[2-(cyclohexen-1-yl)ethynyl]cyclohexan-1-ol
CID 10398004
1-(3-methoxybut-1-ynyl)cyclohexene
CID 91390074
4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
CID 91031840
1-(3,3-diethoxyprop-1-ynyl)cyclohexene
CID 13244494
9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
CID 102411203
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfonyl]propa-1,2-dienyl]cyclohexene
CID 11630844
1-(cyclohexen-1-yl)hex-1-yn-3-ol
CID 16724041
3-[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]propanoic acid
CID 127030714
1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol
CID 71500827

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene?
The IUPAC name of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene (CID 15500113) is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene.
What is the SMILES notation for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene?
The canonical SMILES for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene is C(#CC1=CCCCC1)CSCC#CC1=CCCCC1.
What is the InChIKey of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene?
The InChIKey is URSQQJYXBMEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h9,11H,1-6,10,12,15-16H2.
What are the key properties of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene?
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene has a molecular weight of 270.44 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene is sourced from PubChem (CID 15500113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).