6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile

C24H30N2OS — CID 72563899

IUPAC6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile
SMILESCC=CC1CCC(CSc2cc3c(c(C#N)c2C#N)OC(CCC)CC3)CC1
InChIInChI=1S/C24H30N2OS/c1-3-5-17-7-9-18(10-8-17)16-28-23-13-19-11-12-20(6-4-2)27-24(19)22(15-26)21(23)14-25/h3,5,13,17-18,20H,4,6-12,16H2,1-2H3
InChIKeyHSKFPOZUIXCISR-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.40
Rot. Bonds6

About 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile

6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile (PubChem CID 72563899) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile.

Molecular Properties

Compound Name6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile
PubChem CID72563899
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile
SMILESCC=CC1CCC(CSc2cc3c(c(C#N)c2C#N)OC(CCC)CC3)CC1
InChIInChI=1S/C24H30N2OS/c1-3-5-17-7-9-18(10-8-17)16-28-23-13-19-11-12-20(6-4-2)27-24(19)22(15-26)21(23)14-25/h3,5,13,17-18,20H,4,6-12,16H2,1-2H3
InChIKeyHSKFPOZUIXCISR-UHFFFAOYSA-N
XLogP6.40
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene
CID 72563900
2-ethyl-7,8-difluoro-6-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethenyl]-3,4-dihydro-2H-chromene
CID 72563908
7-(difluoromethyl)-6-(4-ethylcyclohexyl)-8-fluoro-2-propyl-3,4-dihydro-2H-chromene
CID 71065591
1-ethyl-4-[(E)-prop-1-enyl]cyclohexane
CID 59981886
7-(difluoromethyl)-8-fluoro-2-propyl-6-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
CID 59795335
1-[(E)-prop-1-enyl]-4-[(4-propylcyclohexyl)methyl]cyclohexane
CID 143761309
7,8-difluoro-6-(4-pentylcyclohexyl)-2-propyl-3,4-dihydro-2H-chromene
CID 69236520
1-prop-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173281372
7,8-difluoro-2-pentyl-6-[(4-pentylcyclohexyl)methoxy]-3,4-dihydro-2H-chromene
CID 102471063
7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene
CID 11535833
6-[2-(4-ethenylcyclohexyl)oxyethoxy]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene
CID 59795268
3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266

Frequently Asked Questions

What is the IUPAC name of 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile?
The IUPAC name of 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile (CID 72563899) is 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile.
What is the SMILES notation for 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile?
The canonical SMILES for 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile is CC=CC1CCC(CSc2cc3c(c(C#N)c2C#N)OC(CCC)CC3)CC1.
What is the InChIKey of 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile?
The InChIKey is HSKFPOZUIXCISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-3-5-17-7-9-18(10-8-17)16-28-23-13-19-11-12-20(6-4-2)27-24(19)22(15-26)21(23)14-25/h3,5,13,17-18,20H,4,6-12,16H2,1-2H3.
What are the key properties of 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile?
6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile has a molecular weight of 394.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile is sourced from PubChem (CID 72563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).