S-methyl 2-iodoethanethioate

C3H5IOS — CID 15145875

IUPACS-methyl 2-iodoethanethioate
SMILESCSC(=O)CI
InChIInChI=1S/C3H5IOS/c1-6-3(5)2-4/h2H2,1H3
InChIKeySQCPNDAPPMDEJH-UHFFFAOYSA-N
MW216.04 g/mol
LogP1.31
Rot. Bonds1

About S-methyl 2-iodoethanethioate

S-methyl 2-iodoethanethioate (PubChem CID 15145875) has the molecular formula C3H5IOS and a molecular weight of 216.04 g/mol. Its IUPAC name is S-methyl 2-iodoethanethioate.

Molecular Properties

Compound NameS-methyl 2-iodoethanethioate
PubChem CID15145875
Molecular FormulaC3H5IOS
Molecular Weight216.04 g/mol
Exact Mass215.91
IUPAC NameS-methyl 2-iodoethanethioate
SMILESCSC(=O)CI
InChIInChI=1S/C3H5IOS/c1-6-3(5)2-4/h2H2,1H3
InChIKeySQCPNDAPPMDEJH-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl 2-methylsulfanylethanethioate
CID 12570610
3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
2-iodo-N-(iodomethyl)-N-methylacetamide
CID 148631357
4-methylsulfanyl-2,4-dioxobutanoic acid
CID 123205508
S-methyl 5-bromopentanethioate
CID 20636388
S-methyl 3-aminosulfanylpropanethioate
CID 174803566
S-methyl heptanethioate
CID 539067
S-methyl 3,3-bis(methylsulfinyl)propanethioate
CID 13209765
2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid
CID 153367790
(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride
CID 171382737
S-phenyl 2-iodoethanethioate
CID 71368123
carbonic acid;iodoethane
CID 161091795

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-iodoethanethioate?
The IUPAC name of S-methyl 2-iodoethanethioate (CID 15145875) is S-methyl 2-iodoethanethioate.
What is the SMILES notation for S-methyl 2-iodoethanethioate?
The canonical SMILES for S-methyl 2-iodoethanethioate is CSC(=O)CI.
What is the InChIKey of S-methyl 2-iodoethanethioate?
The InChIKey is SQCPNDAPPMDEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IOS/c1-6-3(5)2-4/h2H2,1H3.
What are the key properties of S-methyl 2-iodoethanethioate?
S-methyl 2-iodoethanethioate has a molecular weight of 216.04 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-iodoethanethioate is sourced from PubChem (CID 15145875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).