ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate

C9H16O2S2 — CID 19096351

IUPACethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CSC)C1
InChIInChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3
InChIKeyXADIHENCOONOAR-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate

ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 19096351) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID19096351
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CSC)C1
InChIInChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3
InChIKeyXADIHENCOONOAR-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339783
Ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
Butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340007
Butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340033
Ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340060
Ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340155
Propyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340159

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate (CID 19096351) is ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate is CCOC(=O)C1CSC(CSC)C1.
What is the InChIKey of ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is XADIHENCOONOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate?
ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 220.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 19096351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).