propane-1,1-dithiol

C3H8S2 — CID 6428546

IUPACpropane-1,1-dithiol
SMILESCCC(S)S
InChIInChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3
InChIKeyNCNISYUOWMIOPI-UHFFFAOYSA-N
MW108.23 g/mol
LogP1.58
Rot. Bonds1

About propane-1,1-dithiol

propane-1,1-dithiol (PubChem CID 6428546) has the molecular formula C3H8S2 and a molecular weight of 108.23 g/mol. Its IUPAC name is propane-1,1-dithiol.

Molecular Properties

Compound Namepropane-1,1-dithiol
PubChem CID6428546
Molecular FormulaC3H8S2
Molecular Weight108.23 g/mol
Exact Mass108.01
IUPAC Namepropane-1,1-dithiol
SMILESCCC(S)S
InChIInChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3
InChIKeyNCNISYUOWMIOPI-UHFFFAOYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dipropyl disulfide
CID 12377
Butanethiol
CID 8012
Propyl mercaptan
CID 7848
2-Butanethiol
CID 10560
Dipropyl trisulfide
CID 22383
2-Propanethiol
CID 6364
Methyl propyl disulfide
CID 16592
1,3-Propanedithiol
CID 8013
2,3-Butanedithiol
CID 548353
Methyl propyl trisulfide
CID 5319765
Diisopropyl disulfide
CID 77932
2,3-Dimercaptopropane
CID 61217

Frequently Asked Questions

What is the IUPAC name of propane-1,1-dithiol?
The IUPAC name of propane-1,1-dithiol (CID 6428546) is propane-1,1-dithiol.
What is the SMILES notation for propane-1,1-dithiol?
The canonical SMILES for propane-1,1-dithiol is CCC(S)S.
What is the InChIKey of propane-1,1-dithiol?
The InChIKey is NCNISYUOWMIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3.
What are the key properties of propane-1,1-dithiol?
propane-1,1-dithiol has a molecular weight of 108.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1-dithiol is sourced from PubChem (CID 6428546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).