1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene

C27H26FNS — CID 155300761

IUPAC1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
SMILESC=C(C)c1cc(C#Cc2ccc(C3CCC(/C=C/C)CC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C27H26FNS/c1-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-25(19(2)3)27(29-18-30)26(28)17-22/h4-5,10-11,14-17,20,23H,2,8-9,12-13H2,1,3H3/b5-4+
InChIKeyAXAMPFXBBRTMFM-SNAWJCMRSA-N
MW415.58 g/mol
LogP7.84
Rot. Bonds4

About 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene

1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene (PubChem CID 155300761) has the molecular formula C27H26FNS and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
PubChem CID155300761
Molecular FormulaC27H26FNS
Molecular Weight415.58 g/mol
Exact Mass415.18
IUPAC Name1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
SMILESC=C(C)c1cc(C#Cc2ccc(C3CCC(/C=C/C)CC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C27H26FNS/c1-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-25(19(2)3)27(29-18-30)26(28)17-22/h4-5,10-11,14-17,20,23H,2,8-9,12-13H2,1,3H3/b5-4+
InChIKeyAXAMPFXBBRTMFM-SNAWJCMRSA-N
XLogP7.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene (CID 155300761) is 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene is C=C(C)c1cc(C#Cc2ccc(C3CCC(/C=C/C)CC3)cc2)cc(F)c1N=C=S.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene?
The InChIKey is AXAMPFXBBRTMFM-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H26FNS/c1-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-25(19(2)3)27(29-18-30)26(28)17-22/h4-5,10-11,14-17,20,23H,2,8-9,12-13H2,1,3H3/b5-4+.
What are the key properties of 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene?
1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene has a molecular weight of 415.58 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 155300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).