methyl 3-chlorobuta-1,2-diene-1-sulfinate

C5H7ClO2S — CID 134879776

IUPACmethyl 3-chlorobuta-1,2-diene-1-sulfinate
SMILESCOS(=O)C=C=C(C)Cl
InChIInChI=1S/C5H7ClO2S/c1-5(6)3-4-9(7)8-2/h4H,1-2H3
InChIKeyUSYJMCDROFWIAY-UHFFFAOYSA-N
MW166.63 g/mol
LogP1.55
Rot. Bonds2

About methyl 3-chlorobuta-1,2-diene-1-sulfinate

methyl 3-chlorobuta-1,2-diene-1-sulfinate (PubChem CID 134879776) has the molecular formula C5H7ClO2S and a molecular weight of 166.63 g/mol. Its IUPAC name is methyl 3-chlorobuta-1,2-diene-1-sulfinate.

Molecular Properties

Compound Namemethyl 3-chlorobuta-1,2-diene-1-sulfinate
PubChem CID134879776
Molecular FormulaC5H7ClO2S
Molecular Weight166.63 g/mol
Exact Mass165.99
IUPAC Namemethyl 3-chlorobuta-1,2-diene-1-sulfinate
SMILESCOS(=O)C=C=C(C)Cl
InChIInChI=1S/C5H7ClO2S/c1-5(6)3-4-9(7)8-2/h4H,1-2H3
InChIKeyUSYJMCDROFWIAY-UHFFFAOYSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.63
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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magnesium methyl sulfite
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zinc methyl sulfite
CID 88792512
azane;methyl carbonochloridate
CID 126567257

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorobuta-1,2-diene-1-sulfinate?
The IUPAC name of methyl 3-chlorobuta-1,2-diene-1-sulfinate (CID 134879776) is methyl 3-chlorobuta-1,2-diene-1-sulfinate.
What is the SMILES notation for methyl 3-chlorobuta-1,2-diene-1-sulfinate?
The canonical SMILES for methyl 3-chlorobuta-1,2-diene-1-sulfinate is COS(=O)C=C=C(C)Cl.
What is the InChIKey of methyl 3-chlorobuta-1,2-diene-1-sulfinate?
The InChIKey is USYJMCDROFWIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2S/c1-5(6)3-4-9(7)8-2/h4H,1-2H3.
What are the key properties of methyl 3-chlorobuta-1,2-diene-1-sulfinate?
methyl 3-chlorobuta-1,2-diene-1-sulfinate has a molecular weight of 166.63 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorobuta-1,2-diene-1-sulfinate is sourced from PubChem (CID 134879776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).