bis((E)-but-1-ene-1-thiol);sulfane

C8H18S3 — CID 87238533

IUPACbis((E)-but-1-ene-1-thiol);sulfane
SMILESCC/C=C/S.CC/C=C/S.S
InChIInChI=1S/2C4H8S.H2S/c2*1-2-3-4-5;/h2*3-5H,2H2,1H3;1H2/b2*4-3+;
InChIKeyZQMLQNYYLDBYRP-SYWGCQIGSA-N
MW210.43 g/mol
LogP3.79
Rot. Bonds2

About bis((E)-but-1-ene-1-thiol);sulfane

bis((E)-but-1-ene-1-thiol);sulfane (PubChem CID 87238533) has the molecular formula C8H18S3 and a molecular weight of 210.43 g/mol. Its IUPAC name is bis((E)-but-1-ene-1-thiol);sulfane.

Molecular Properties

Compound Namebis((E)-but-1-ene-1-thiol);sulfane
PubChem CID87238533
Molecular FormulaC8H18S3
Molecular Weight210.43 g/mol
Exact Mass210.06
IUPAC Namebis((E)-but-1-ene-1-thiol);sulfane
SMILESCC/C=C/S.CC/C=C/S.S
InChIInChI=1S/2C4H8S.H2S/c2*1-2-3-4-5;/h2*3-5H,2H2,1H3;1H2/b2*4-3+;
InChIKeyZQMLQNYYLDBYRP-SYWGCQIGSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-3-ene;sulfane
CID 174453265
hex-3-ene;hydrochloride
CID 159012047
3-aminoprop-1-ene-1-thiol
CID 173002816
(5E)-octa-3,5-diene
CID 173104147
(Z)-hex-3-ene;methylazanium
CID 158917607
magnesium;(Z)-hex-3-ene;dibromide
CID 175085917
1-methylsulfanylbut-1-ene
CID 519416
pentadeca-3,6,9,12-tetraene
CID 123748490
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
(E)-1-methylsulfanylpent-2-ene
CID 19883187

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-1-ene-1-thiol);sulfane?
The IUPAC name of bis((E)-but-1-ene-1-thiol);sulfane (CID 87238533) is bis((E)-but-1-ene-1-thiol);sulfane.
What is the SMILES notation for bis((E)-but-1-ene-1-thiol);sulfane?
The canonical SMILES for bis((E)-but-1-ene-1-thiol);sulfane is CC/C=C/S.CC/C=C/S.S.
What is the InChIKey of bis((E)-but-1-ene-1-thiol);sulfane?
The InChIKey is ZQMLQNYYLDBYRP-SYWGCQIGSA-N. The full InChI is InChI=1S/2C4H8S.H2S/c2*1-2-3-4-5;/h2*3-5H,2H2,1H3;1H2/b2*4-3+;.
What are the key properties of bis((E)-but-1-ene-1-thiol);sulfane?
bis((E)-but-1-ene-1-thiol);sulfane has a molecular weight of 210.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-1-ene-1-thiol);sulfane is sourced from PubChem (CID 87238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).