(2-methylthiolan-2-yl)methyl methanesulfonate

C7H14O3S2 — CID 131209234

IUPAC(2-methylthiolan-2-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCCS1
InChIInChI=1S/C7H14O3S2/c1-7(4-3-5-11-7)6-10-12(2,8)9/h3-6H2,1-2H3
InChIKeyZJBJKTYXYRMIJE-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.25
Rot. Bonds3

About (2-methylthiolan-2-yl)methyl methanesulfonate

(2-methylthiolan-2-yl)methyl methanesulfonate (PubChem CID 131209234) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2-methylthiolan-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-methylthiolan-2-yl)methyl methanesulfonate
PubChem CID131209234
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC Name(2-methylthiolan-2-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCCS1
InChIInChI=1S/C7H14O3S2/c1-7(4-3-5-11-7)6-10-12(2,8)9/h3-6H2,1-2H3
InChIKeyZJBJKTYXYRMIJE-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-methylthiolan-2-yl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxycyclohexyl)methyl methanesulfonate
CID 90762555
2-[(2S)-2-methylthiolan-2-yl]acetic acid
CID 129363672
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
[(2R)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711067
[(2S)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711072
2-(cyclohexylidenemethoxymethyl)-2-methylthiane
CID 176605246
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
(2R)-2-ethyl-2-methylthiane
CID 170599361
(1-formylcyclopropyl)methyl methanesulfonate
CID 89355855
[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
CID 146049274
4-(cyclopropylamino)-N-[(2-methylthiolan-2-yl)methyl]butane-1-sulfonamide
CID 106073825
(1-cyclobutylsulfonylcyclopropyl)methyl methanesulfonate
CID 146442086

Frequently Asked Questions

What is the IUPAC name of (2-methylthiolan-2-yl)methyl methanesulfonate?
The IUPAC name of (2-methylthiolan-2-yl)methyl methanesulfonate (CID 131209234) is (2-methylthiolan-2-yl)methyl methanesulfonate.
What is the SMILES notation for (2-methylthiolan-2-yl)methyl methanesulfonate?
The canonical SMILES for (2-methylthiolan-2-yl)methyl methanesulfonate is CC1(COS(C)(=O)=O)CCCS1.
What is the InChIKey of (2-methylthiolan-2-yl)methyl methanesulfonate?
The InChIKey is ZJBJKTYXYRMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-7(4-3-5-11-7)6-10-12(2,8)9/h3-6H2,1-2H3.
What are the key properties of (2-methylthiolan-2-yl)methyl methanesulfonate?
(2-methylthiolan-2-yl)methyl methanesulfonate has a molecular weight of 210.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylthiolan-2-yl)methyl methanesulfonate is sourced from PubChem (CID 131209234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).