[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate

C7H14O4S — CID 15934763

IUPAC[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)[C@H]1CO1
InChIInChI=1S/C7H14O4S/c1-7(2,6-4-10-6)5-11-12(3,8)9/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyKWXHFWHGHFQZTP-ZCFIWIBFSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds4

About [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate

[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate (PubChem CID 15934763) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate
PubChem CID15934763
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)[C@H]1CO1
InChIInChI=1S/C7H14O4S/c1-7(2,6-4-10-6)5-11-12(3,8)9/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyKWXHFWHGHFQZTP-ZCFIWIBFSA-N
XLogP0.39
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Oxiraneethanol, 2-methanesulfonate, (2R)-
CID 11030184
2-[(2S)-oxiran-2-yl]ethyl methanesulfonate
CID 12689935
2-(Oxiran-2-yl)ethyl methanesulfonate
CID 12689934
[(2R)-3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381488
[(2S)-3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381489
[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381490

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate?
The IUPAC name of [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate (CID 15934763) is [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate.
What is the SMILES notation for [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate?
The canonical SMILES for [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate is CC(C)(COS(C)(=O)=O)[C@H]1CO1.
What is the InChIKey of [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate?
The InChIKey is KWXHFWHGHFQZTP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(2,6-4-10-6)5-11-12(3,8)9/h6H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate?
[2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(2S)-oxiran-2-yl]propyl] methanesulfonate is sourced from PubChem (CID 15934763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).