3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate

C10H9ClF3NOS — CID 153200125

IUPAC3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)N=C=S
InChIInChI=1S/C10H9ClF3NOS/c1-9(2)5(3-6(11)10(12,13)14)7(9)8(16)15-4-17/h3,5,7H,1-2H3/b6-3-
InChIKeyWJTCZKCKAJAJLP-UTCJRWHESA-N
MW283.70 g/mol
LogP3.57
Rot. Bonds2

About 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate

3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate (PubChem CID 153200125) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate.

Molecular Properties

Compound Name3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate
PubChem CID153200125
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)N=C=S
InChIInChI=1S/C10H9ClF3NOS/c1-9(2)5(3-6(11)10(12,13)14)7(9)8(16)15-4-17/h3,5,7H,1-2H3/b6-3-
InChIKeyWJTCZKCKAJAJLP-UTCJRWHESA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate?
The IUPAC name of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate (CID 153200125) is 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate.
What is the SMILES notation for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate?
The canonical SMILES for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate is CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)N=C=S.
What is the InChIKey of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate?
The InChIKey is WJTCZKCKAJAJLP-UTCJRWHESA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c1-9(2)5(3-6(11)10(12,13)14)7(9)8(16)15-4-17/h3,5,7H,1-2H3/b6-3-.
What are the key properties of 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate?
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate has a molecular weight of 283.70 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate is sourced from PubChem (CID 153200125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).