(5-methylthiophen-2-yl)methanesulfinate

C6H7O2S2- — CID 69435081

IUPAC(5-methylthiophen-2-yl)methanesulfinate
SMILESCc1ccc(CS(=O)[O-])s1
InChIInChI=1S/C6H8O2S2/c1-5-2-3-6(9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1
InChIKeyMLAHUGDYZNPPQC-UHFFFAOYSA-M
MW175.25 g/mol
LogP1.44
Rot. Bonds2

About (5-methylthiophen-2-yl)methanesulfinate

(5-methylthiophen-2-yl)methanesulfinate (PubChem CID 69435081) has the molecular formula C6H7O2S2- and a molecular weight of 175.25 g/mol. Its IUPAC name is (5-methylthiophen-2-yl)methanesulfinate.

Molecular Properties

Compound Name(5-methylthiophen-2-yl)methanesulfinate
PubChem CID69435081
Molecular FormulaC6H7O2S2-
Molecular Weight175.25 g/mol
Exact Mass174.99
IUPAC Name(5-methylthiophen-2-yl)methanesulfinate
SMILESCc1ccc(CS(=O)[O-])s1
InChIInChI=1S/C6H8O2S2/c1-5-2-3-6(9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1
InChIKeyMLAHUGDYZNPPQC-UHFFFAOYSA-M
XLogP1.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromothiophen-2-yl)methanesulfinate
CID 175264944
(5-carbamimidoylthiophen-2-yl)methanesulfinate
CID 174434712
1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 71977301
2-ethyl-5-methylthiophene;formic acid
CID 143679762
2-methyl-5-(phosphorosooxymethyl)thiophene
CID 69098065
acetylene;ethane;2-ethyl-5-methylthiophene
CID 143080420
2-(5-methylthiophen-2-yl)ethanethiol
CID 55274892
2-(methoxymethyl)-5-methylthiophene
CID 15121011
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
2-methyl-5-(thiophen-2-ylmethyl)thiophene
CID 15537513
3-(5-methylthiophen-2-yl)propanethioamide
CID 83929280
N-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
CID 130734905

Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-2-yl)methanesulfinate?
The IUPAC name of (5-methylthiophen-2-yl)methanesulfinate (CID 69435081) is (5-methylthiophen-2-yl)methanesulfinate.
What is the SMILES notation for (5-methylthiophen-2-yl)methanesulfinate?
The canonical SMILES for (5-methylthiophen-2-yl)methanesulfinate is Cc1ccc(CS(=O)[O-])s1.
What is the InChIKey of (5-methylthiophen-2-yl)methanesulfinate?
The InChIKey is MLAHUGDYZNPPQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2S2/c1-5-2-3-6(9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1.
What are the key properties of (5-methylthiophen-2-yl)methanesulfinate?
(5-methylthiophen-2-yl)methanesulfinate has a molecular weight of 175.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-2-yl)methanesulfinate is sourced from PubChem (CID 69435081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).