methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate

C10H15FO2S — CID 165474242

IUPACmethyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate
SMILESC=C(F)C1(CC(=O)OC)CCSCC1
InChIInChI=1S/C10H15FO2S/c1-8(11)10(7-9(12)13-2)3-5-14-6-4-10/h1,3-7H2,2H3
InChIKeySXXCVVMHOKDGKR-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate

methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate (PubChem CID 165474242) has the molecular formula C10H15FO2S and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate
PubChem CID165474242
Molecular FormulaC10H15FO2S
Molecular Weight218.29 g/mol
Exact Mass218.08
IUPAC Namemethyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate
SMILESC=C(F)C1(CC(=O)OC)CCSCC1
InChIInChI=1S/C10H15FO2S/c1-8(11)10(7-9(12)13-2)3-5-14-6-4-10/h1,3-7H2,2H3
InChIKeySXXCVVMHOKDGKR-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate?
The IUPAC name of methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate (CID 165474242) is methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate is C=C(F)C1(CC(=O)OC)CCSCC1.
What is the InChIKey of methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate?
The InChIKey is SXXCVVMHOKDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2S/c1-8(11)10(7-9(12)13-2)3-5-14-6-4-10/h1,3-7H2,2H3.
What are the key properties of methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate?
methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate has a molecular weight of 218.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate is sourced from PubChem (CID 165474242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).