(1-methylthian-1-ium-4-yl) acetate

C8H15O2S+ — CID 3042007

IUPAC(1-methylthian-1-ium-4-yl) acetate
SMILESCC(=O)OC1CC[S+](C)CC1
InChIInChI=1S/C8H15O2S/c1-7(9)10-8-3-5-11(2)6-4-8/h8H,3-6H2,1-2H3/q+1
InChIKeyNVRZPPFEFABXIM-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.96
Rot. Bonds1

About (1-methylthian-1-ium-4-yl) acetate

(1-methylthian-1-ium-4-yl) acetate (PubChem CID 3042007) has the molecular formula C8H15O2S+ and a molecular weight of 175.27 g/mol. Its IUPAC name is (1-methylthian-1-ium-4-yl) acetate.

Molecular Properties

Compound Name(1-methylthian-1-ium-4-yl) acetate
PubChem CID3042007
Molecular FormulaC8H15O2S+
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name(1-methylthian-1-ium-4-yl) acetate
SMILESCC(=O)OC1CC[S+](C)CC1
InChIInChI=1S/C8H15O2S/c1-7(9)10-8-3-5-11(2)6-4-8/h8H,3-6H2,1-2H3/q+1
InChIKeyNVRZPPFEFABXIM-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylsulfanyl)propan-2-yl acetate
CID 12355469
Thian-4-yl acetate
CID 294829
4-(Acetyloxy)-1-methylthian-1-ium iodide
CID 3042006
(r)-6-Methyl-[1,4]oxathian-2-one
CID 642750
3-Acetoxythiacyclohexane
CID 538721
1,3-Dithiane-2-acetic acid, ethyl ester
CID 11298703
Propan-2-yl 2-(5-fluoropentylsulfanyl)propanoate
CID 87341193
Propan-2-yl 2-(4-fluoropentylsulfanyl)propanoate
CID 87341338
Propan-2-yl 2-(4-fluoropentylsulfanyl)acetate
CID 123163979
Propan-2-yl 2-(5-fluorohexylsulfanyl)acetate
CID 123534682
Propan-2-yl 2-(5-fluoropentylsulfanyl)acetate
CID 123586776
Propan-2-yl 2-(4-fluorobutylsulfanyl)acetate
CID 123764787

Frequently Asked Questions

What is the IUPAC name of (1-methylthian-1-ium-4-yl) acetate?
The IUPAC name of (1-methylthian-1-ium-4-yl) acetate (CID 3042007) is (1-methylthian-1-ium-4-yl) acetate.
What is the SMILES notation for (1-methylthian-1-ium-4-yl) acetate?
The canonical SMILES for (1-methylthian-1-ium-4-yl) acetate is CC(=O)OC1CC[S+](C)CC1.
What is the InChIKey of (1-methylthian-1-ium-4-yl) acetate?
The InChIKey is NVRZPPFEFABXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2S/c1-7(9)10-8-3-5-11(2)6-4-8/h8H,3-6H2,1-2H3/q+1.
What are the key properties of (1-methylthian-1-ium-4-yl) acetate?
(1-methylthian-1-ium-4-yl) acetate has a molecular weight of 175.27 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylthian-1-ium-4-yl) acetate is sourced from PubChem (CID 3042007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).