[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol

C6H9IO2S3 — CID 15641499

IUPAC[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
SMILESCSC1(I)SC(CO)=C(CO)S1
InChIInChI=1S/C6H9IO2S3/c1-10-6(7)11-4(2-8)5(3-9)12-6/h8-9H,2-3H2,1H3
InChIKeyPVODHAZFPGTQAQ-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.07
Rot. Bonds3

About [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol

[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol (PubChem CID 15641499) has the molecular formula C6H9IO2S3 and a molecular weight of 336.24 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
PubChem CID15641499
Molecular FormulaC6H9IO2S3
Molecular Weight336.24 g/mol
Exact Mass335.88
IUPAC Name[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
SMILESCSC1(I)SC(CO)=C(CO)S1
InChIInChI=1S/C6H9IO2S3/c1-10-6(7)11-4(2-8)5(3-9)12-6/h8-9H,2-3H2,1H3
InChIKeyPVODHAZFPGTQAQ-UHFFFAOYSA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 15307654
[5-(Hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 141171965
[5-(Hydroxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
CID 10013363

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol (CID 15641499) is [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol is CSC1(I)SC(CO)=C(CO)S1.
What is the InChIKey of [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol?
The InChIKey is PVODHAZFPGTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO2S3/c1-10-6(7)11-4(2-8)5(3-9)12-6/h8-9H,2-3H2,1H3.
What are the key properties of [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol?
[5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol has a molecular weight of 336.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 15641499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).