but-1-ene-1,1-dithiol

C4H8S2 — CID 87922875

IUPACbut-1-ene-1,1-dithiol
SMILESCCC=C(S)S
InChIInChI=1S/C4H8S2/c1-2-3-4(5)6/h3,5-6H,2H2,1H3
InChIKeyGQERLXBSOIOHMF-UHFFFAOYSA-N
MW120.24 g/mol
LogP2.10
Rot. Bonds1

About but-1-ene-1,1-dithiol

but-1-ene-1,1-dithiol (PubChem CID 87922875) has the molecular formula C4H8S2 and a molecular weight of 120.24 g/mol. Its IUPAC name is but-1-ene-1,1-dithiol.

Molecular Properties

Compound Namebut-1-ene-1,1-dithiol
PubChem CID87922875
Molecular FormulaC4H8S2
Molecular Weight120.24 g/mol
Exact Mass120.01
IUPAC Namebut-1-ene-1,1-dithiol
SMILESCCC=C(S)S
InChIInChI=1S/C4H8S2/c1-2-3-4(5)6/h3,5-6H,2H2,1H3
InChIKeyGQERLXBSOIOHMF-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene-1,1-dithiol?
The IUPAC name of but-1-ene-1,1-dithiol (CID 87922875) is but-1-ene-1,1-dithiol.
What is the SMILES notation for but-1-ene-1,1-dithiol?
The canonical SMILES for but-1-ene-1,1-dithiol is CCC=C(S)S.
What is the InChIKey of but-1-ene-1,1-dithiol?
The InChIKey is GQERLXBSOIOHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2/c1-2-3-4(5)6/h3,5-6H,2H2,1H3.
What are the key properties of but-1-ene-1,1-dithiol?
but-1-ene-1,1-dithiol has a molecular weight of 120.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1,1-dithiol is sourced from PubChem (CID 87922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).