2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene

C17H14FNS2 — CID 178054290

IUPAC2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESCCCCc1ccc(C#Cc2ccc(N=C=S)c(F)c2)s1
InChIInChI=1S/C17H14FNS2/c1-2-3-4-14-8-9-15(21-14)7-5-13-6-10-17(19-12-20)16(18)11-13/h6,8-11H,2-4H2,1H3
InChIKeyQZTQFVNXNSGZHD-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.36
Rot. Bonds4

About 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene

2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene (PubChem CID 178054290) has the molecular formula C17H14FNS2 and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
PubChem CID178054290
Molecular FormulaC17H14FNS2
Molecular Weight315.44 g/mol
Exact Mass315.06
IUPAC Name2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESCCCCc1ccc(C#Cc2ccc(N=C=S)c(F)c2)s1
InChIInChI=1S/C17H14FNS2/c1-2-3-4-14-8-9-15(21-14)7-5-13-6-10-17(19-12-20)16(18)11-13/h6,8-11H,2-4H2,1H3
InChIKeyQZTQFVNXNSGZHD-UHFFFAOYSA-N
XLogP5.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279806
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The IUPAC name of 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene (CID 178054290) is 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The canonical SMILES for 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene is CCCCc1ccc(C#Cc2ccc(N=C=S)c(F)c2)s1.
What is the InChIKey of 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The InChIKey is QZTQFVNXNSGZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNS2/c1-2-3-4-14-8-9-15(21-14)7-5-13-6-10-17(19-12-20)16(18)11-13/h6,8-11H,2-4H2,1H3.
What are the key properties of 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene has a molecular weight of 315.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene is sourced from PubChem (CID 178054290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).