buta-1,3-diene;sulfanide

C4H7S- — CID 19865721

IUPACbuta-1,3-diene;sulfanide
SMILESC=CC=C.[SH-]
InChIInChI=1S/C4H6.H2S/c1-3-4-2;/h3-4H,1-2H2;1H2/p-1
InChIKeyPURPVFHVHVLHKM-UHFFFAOYSA-M
MW87.17 g/mol
LogP1.09
Rot. Bonds1

About buta-1,3-diene;sulfanide

buta-1,3-diene;sulfanide (PubChem CID 19865721) has the molecular formula C4H7S- and a molecular weight of 87.17 g/mol. Its IUPAC name is buta-1,3-diene;sulfanide.

Molecular Properties

Compound Namebuta-1,3-diene;sulfanide
PubChem CID19865721
Molecular FormulaC4H7S-
Molecular Weight87.17 g/mol
Exact Mass87.03
IUPAC Namebuta-1,3-diene;sulfanide
SMILESC=CC=C.[SH-]
InChIInChI=1S/C4H6.H2S/c1-3-4-2;/h3-4H,1-2H2;1H2/p-1
InChIKeyPURPVFHVHVLHKM-UHFFFAOYSA-M
XLogP1.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.17
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene
CID 7845
buta-1,3-diene;niobium
CID 159648114
magnesium buta-1,3-diene
CID 12825333
buta-1,3-diene;hydrochloride
CID 22994657
CID 158304462
CID 158304462
buta-1,3-diene;iron
CID 162166564
buta-1,3-diene;zirconium
CID 173105589
magnesium;buta-1,3-diene;hydride
CID 173132435
buta-1,3-diene;methane;uranium
CID 159390799
buta-1,3-diene;hydrazine
CID 159339609
buta-1,3-diene;molecular oxygen
CID 141321384
potassium;buta-1,3-diene;hydride
CID 173344451

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;sulfanide?
The IUPAC name of buta-1,3-diene;sulfanide (CID 19865721) is buta-1,3-diene;sulfanide.
What is the SMILES notation for buta-1,3-diene;sulfanide?
The canonical SMILES for buta-1,3-diene;sulfanide is C=CC=C.[SH-].
What is the InChIKey of buta-1,3-diene;sulfanide?
The InChIKey is PURPVFHVHVLHKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6.H2S/c1-3-4-2;/h3-4H,1-2H2;1H2/p-1.
What are the key properties of buta-1,3-diene;sulfanide?
buta-1,3-diene;sulfanide has a molecular weight of 87.17 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;sulfanide is sourced from PubChem (CID 19865721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).