[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate

C34H45F2NO2S2 — CID 143189183

IUPAC[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate
SMILESCCCC1CCC(c2cc(F)c(C3CS/C(=C(\C#N)C(=O)OC4CCC(C5CCC(C)CC5)CC4)S3)c(F)c2)CC1
InChIInChI=1S/C34H45F2NO2S2/c1-3-4-22-7-11-25(12-8-22)26-17-29(35)32(30(36)18-26)31-20-40-34(41-31)28(19-37)33(38)39-27-15-13-24(14-16-27)23-9-5-21(2)6-10-23/h17-18,21-25,27,31H,3-16,20H2,1-2H3/b34-28-
InChIKeyUILVJRUDAOZCPD-BFYITVNDSA-N
MW601.87 g/mol
LogP10.22
Rot. Bonds7

About [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate

[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate (PubChem CID 143189183) has the molecular formula C34H45F2NO2S2 and a molecular weight of 601.87 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate
PubChem CID143189183
Molecular FormulaC34H45F2NO2S2
Molecular Weight601.87 g/mol
Exact Mass601.29
IUPAC Name[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate
SMILESCCCC1CCC(c2cc(F)c(C3CS/C(=C(\C#N)C(=O)OC4CCC(C5CCC(C)CC5)CC4)S3)c(F)c2)CC1
InChIInChI=1S/C34H45F2NO2S2/c1-3-4-22-7-11-25(12-8-22)26-17-29(35)32(30(36)18-26)31-20-40-34(41-31)28(19-37)33(38)39-27-15-13-24(14-16-27)23-9-5-21(2)6-10-23/h17-18,21-25,27,31H,3-16,20H2,1-2H3/b34-28-
InChIKeyUILVJRUDAOZCPD-BFYITVNDSA-N
XLogP10.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate with MolForge

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Related Compounds

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane
CID 143189142
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 20615039
[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate
CID 146731445
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate?
The IUPAC name of [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate (CID 143189183) is [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate.
What is the SMILES notation for [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate?
The canonical SMILES for [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate is CCCC1CCC(c2cc(F)c(C3CS/C(=C(\C#N)C(=O)OC4CCC(C5CCC(C)CC5)CC4)S3)c(F)c2)CC1.
What is the InChIKey of [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate?
The InChIKey is UILVJRUDAOZCPD-BFYITVNDSA-N. The full InChI is InChI=1S/C34H45F2NO2S2/c1-3-4-22-7-11-25(12-8-22)26-17-29(35)32(30(36)18-26)31-20-40-34(41-31)28(19-37)33(38)39-27-15-13-24(14-16-27)23-9-5-21(2)6-10-23/h17-18,21-25,27,31H,3-16,20H2,1-2H3/b34-28-.
What are the key properties of [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate?
[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate has a molecular weight of 601.87 g/mol, XLogP of 10.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate is sourced from PubChem (CID 143189183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).