(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane

C9H17FS — CID 123827990

IUPAC(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C1CCC(C)CC1F
InChIInChI=1S/C9H17FS/c1-7-4-5-9(11(2)3)8(10)6-7/h7-9H,2,4-6H2,1,3H3
InChIKeyJXWJZONLBHGMDT-UHFFFAOYSA-N
MW176.30 g/mol
LogP2.84
Rot. Bonds1

About (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane

(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane (PubChem CID 123827990) has the molecular formula C9H17FS and a molecular weight of 176.30 g/mol. Its IUPAC name is (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane.

Molecular Properties

Compound Name(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane
PubChem CID123827990
Molecular FormulaC9H17FS
Molecular Weight176.30 g/mol
Exact Mass176.10
IUPAC Name(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C1CCC(C)CC1F
InChIInChI=1S/C9H17FS/c1-7-4-5-9(11(2)3)8(10)6-7/h7-9H,2,4-6H2,1,3H3
InChIKeyJXWJZONLBHGMDT-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane?
The IUPAC name of (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane (CID 123827990) is (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane.
What is the SMILES notation for (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane?
The canonical SMILES for (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane is C=S(C)C1CCC(C)CC1F.
What is the InChIKey of (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane?
The InChIKey is JXWJZONLBHGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FS/c1-7-4-5-9(11(2)3)8(10)6-7/h7-9H,2,4-6H2,1,3H3.
What are the key properties of (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane?
(2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane has a molecular weight of 176.30 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylcyclohexyl)-methyl-methylidene-λ4-sulfane is sourced from PubChem (CID 123827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).