[4-(methoxymethyl)dithiolan-4-yl]methanol

C6H12O2S2 — CID 18469812

IUPAC[4-(methoxymethyl)dithiolan-4-yl]methanol
SMILESCOCC1(CO)CSSC1
InChIInChI=1S/C6H12O2S2/c1-8-3-6(2-7)4-9-10-5-6/h7H,2-5H2,1H3
InChIKeyPRSFSZWOWXNZEL-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.01
Rot. Bonds3

About [4-(methoxymethyl)dithiolan-4-yl]methanol

[4-(methoxymethyl)dithiolan-4-yl]methanol (PubChem CID 18469812) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is [4-(methoxymethyl)dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[4-(methoxymethyl)dithiolan-4-yl]methanol
PubChem CID18469812
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name[4-(methoxymethyl)dithiolan-4-yl]methanol
SMILESCOCC1(CO)CSSC1
InChIInChI=1S/C6H12O2S2/c1-8-3-6(2-7)4-9-10-5-6/h7H,2-5H2,1H3
InChIKeyPRSFSZWOWXNZEL-UHFFFAOYSA-N
XLogP1.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)dithiolan-4-yl]methanol?
The IUPAC name of [4-(methoxymethyl)dithiolan-4-yl]methanol (CID 18469812) is [4-(methoxymethyl)dithiolan-4-yl]methanol.
What is the SMILES notation for [4-(methoxymethyl)dithiolan-4-yl]methanol?
The canonical SMILES for [4-(methoxymethyl)dithiolan-4-yl]methanol is COCC1(CO)CSSC1.
What is the InChIKey of [4-(methoxymethyl)dithiolan-4-yl]methanol?
The InChIKey is PRSFSZWOWXNZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-8-3-6(2-7)4-9-10-5-6/h7H,2-5H2,1H3.
What are the key properties of [4-(methoxymethyl)dithiolan-4-yl]methanol?
[4-(methoxymethyl)dithiolan-4-yl]methanol has a molecular weight of 180.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)dithiolan-4-yl]methanol is sourced from PubChem (CID 18469812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).