S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate

C7H10O2S3 — CID 141049548

IUPACS-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1SC=C(CO)S1
InChIInChI=1S/C7H10O2S3/c1-5(9)10-4-7-11-3-6(2-8)12-7/h3,7-8H,2,4H2,1H3
InChIKeyNZQGCLAVLSAKGB-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.91
Rot. Bonds3

About S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate

S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate (PubChem CID 141049548) has the molecular formula C7H10O2S3 and a molecular weight of 222.36 g/mol. Its IUPAC name is S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate
PubChem CID141049548
Molecular FormulaC7H10O2S3
Molecular Weight222.36 g/mol
Exact Mass221.98
IUPAC NameS-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1SC=C(CO)S1
InChIInChI=1S/C7H10O2S3/c1-5(9)10-4-7-11-3-6(2-8)12-7/h3,7-8H,2,4H2,1H3
InChIKeyNZQGCLAVLSAKGB-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-Methyl-1,3-dithiol-4-yl)methanol
CID 141027770
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049375
[2-(Sulfanylmethyl)-1,3-dithiol-4-yl]methanol
CID 141049527
[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methanol
CID 141218175
(2,2-Dimethyl-1,3-dithiol-4-yl)methanol
CID 141500927
S-(3-hydroxyprop-1-en-2-yl) ethanethioate
CID 73953386

Frequently Asked Questions

What is the IUPAC name of S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate (CID 141049548) is S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate is CC(=O)SCC1SC=C(CO)S1.
What is the InChIKey of S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate?
The InChIKey is NZQGCLAVLSAKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S3/c1-5(9)10-4-7-11-3-6(2-8)12-7/h3,7-8H,2,4H2,1H3.
What are the key properties of S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate?
S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate has a molecular weight of 222.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate is sourced from PubChem (CID 141049548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).