disulfanylmethanediol

CH4O2S2 — CID 91433290

IUPACdisulfanylmethanediol
SMILESOC(O)SS
InChIInChI=1S/CH4O2S2/c2-1(3)5-4/h1-4H
InChIKeyBDHGBFLGXFJYDH-UHFFFAOYSA-N
MW112.17 g/mol
LogP-0.17
Rot. Bonds1

About disulfanylmethanediol

disulfanylmethanediol (PubChem CID 91433290) has the molecular formula CH4O2S2 and a molecular weight of 112.17 g/mol. Its IUPAC name is disulfanylmethanediol.

Molecular Properties

Compound Namedisulfanylmethanediol
PubChem CID91433290
Molecular FormulaCH4O2S2
Molecular Weight112.17 g/mol
Exact Mass111.97
IUPAC Namedisulfanylmethanediol
SMILESOC(O)SS
InChIInChI=1S/CH4O2S2/c2-1(3)5-4/h1-4H
InChIKeyBDHGBFLGXFJYDH-UHFFFAOYSA-N
XLogP-0.17
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(disulfanyl)ethane-1,2-diol
CID 87638726
(2S,3R)-1-(disulfanyl)butane-1,2,3,4-tetrol
CID 140970562
1-(disulfanyl)butan-2-ol
CID 138559697
1-(disulfanyl)ethane-1,2-dithiol
CID 174625480
1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
CID 123521424
2-sulfanylethane-1,1,2-triol
CID 14440976
2-(disulfanyl)but-3-enoic acid
CID 87491254
(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one
CID 166950932
2-(disulfanyl)propanedial
CID 20573951
2-(disulfanyl)-1,3-diiodopropane
CID 89401999
bis(ethylsulfanyl)methanol
CID 175288915
(2R,3S)-4-(disulfanyl)-3-sulfanylbutane-1,2-diol
CID 54058685

Frequently Asked Questions

What is the IUPAC name of disulfanylmethanediol?
The IUPAC name of disulfanylmethanediol (CID 91433290) is disulfanylmethanediol.
What is the SMILES notation for disulfanylmethanediol?
The canonical SMILES for disulfanylmethanediol is OC(O)SS.
What is the InChIKey of disulfanylmethanediol?
The InChIKey is BDHGBFLGXFJYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4O2S2/c2-1(3)5-4/h1-4H.
What are the key properties of disulfanylmethanediol?
disulfanylmethanediol has a molecular weight of 112.17 g/mol, XLogP of -0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disulfanylmethanediol is sourced from PubChem (CID 91433290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).