4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene

C21H19NS — CID 175986962

IUPAC4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene
SMILESCCCC=Cc1ccccc1C#Cc1ccc(N=C=S)cc1C
InChIInChI=1S/C21H19NS/c1-3-4-5-8-19-9-6-7-10-20(19)12-11-18-13-14-21(22-16-23)15-17(18)2/h5-10,13-15H,3-4H2,1-2H3
InChIKeyUUTIUTXKXRMTAS-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.94
Rot. Bonds4

About 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene

4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene (PubChem CID 175986962) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene
PubChem CID175986962
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene
SMILESCCCC=Cc1ccccc1C#Cc1ccc(N=C=S)cc1C
InChIInChI=1S/C21H19NS/c1-3-4-5-8-19-9-6-7-10-20(19)12-11-18-13-14-21(22-16-23)15-17(18)2/h5-10,13-15H,3-4H2,1-2H3
InChIKeyUUTIUTXKXRMTAS-UHFFFAOYSA-N
XLogP5.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene
CID 126697562
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
CID 170060159
ethane;2-[(Z)-pent-1-enyl]phenol
CID 142052125
1-(bromomethyl)-4-isothiocyanato-2-methylbenzene
CID 23154255
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1-[(E)-hex-1-enyl]-2-methylbenzene
CID 143283238
(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enal
CID 173321870
3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enal
CID 174271476
N,N,2-trimethyl-6-[(E)-pent-1-enyl]aniline
CID 143514420
1-[(E)-pent-1-enyl]anthracene
CID 173041440
1-pentadecyl-2-[(E)-pent-1-enyl]benzene
CID 21273097

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene?
The IUPAC name of 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene (CID 175986962) is 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene?
The canonical SMILES for 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene is CCCC=Cc1ccccc1C#Cc1ccc(N=C=S)cc1C.
What is the InChIKey of 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene?
The InChIKey is UUTIUTXKXRMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-3-4-5-8-19-9-6-7-10-20(19)12-11-18-13-14-21(22-16-23)15-17(18)2/h5-10,13-15H,3-4H2,1-2H3.
What are the key properties of 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene?
4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene has a molecular weight of 317.46 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 175986962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).