4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane

C9H13F3S — CID 90922567

IUPAC4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane
SMILESC=C1CCC(SC)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeySBCKVKPQDFIZJP-UHFFFAOYSA-N
MW210.26 g/mol
LogP3.64
Rot. Bonds1

About 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane

4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane (PubChem CID 90922567) has the molecular formula C9H13F3S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane
PubChem CID90922567
Molecular FormulaC9H13F3S
Molecular Weight210.26 g/mol
Exact Mass210.07
IUPAC Name4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane
SMILESC=C1CCC(SC)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeySBCKVKPQDFIZJP-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Trifluoromethylsulfanyl)ethenylcyclohexane
CID 162411757
1-Methylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
CID 146817721
1-Ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
CID 163917748
(1Z)-1-(disulfanylmethylidene)-4,5-difluoro-2-methylcyclohexane
CID 173970954
3-(Trifluoromethylsulfanyl)prop-1-en-2-ylcyclohexane
CID 125475426
2,5-Dimethyl-6-methylsulfanyl-4-(trifluoromethyl)hex-1-ene
CID 162565819
(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane
CID 162576874
1-Methyl-4-methylidene-2-methylsulfanylcyclohexane
CID 90695468
2-Ethyl-4-methylidene-1-methylsulfanylcyclohexane
CID 90701630
1-Ethyl-4-methylidene-2-methylsulfanylcyclohexane
CID 90958310
2-Methyl-4-methylidene-1-methylsulfanylcyclohexane
CID 91148146

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane?
The IUPAC name of 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane (CID 90922567) is 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane?
The canonical SMILES for 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane is C=C1CCC(SC)C(C(F)(F)F)C1.
What is the InChIKey of 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane?
The InChIKey is SBCKVKPQDFIZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3.
What are the key properties of 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane?
4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane has a molecular weight of 210.26 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-methylsulfanyl-2-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 90922567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).