buta-1,3-diene;1-sulfanylethanol

C6H12OS — CID 88653746

IUPACbuta-1,3-diene;1-sulfanylethanol
SMILESC=CC=C.CC(O)S
InChIInChI=1S/C4H6.C2H6OS/c1-3-4-2;1-2(3)4/h3-4H,1-2H2;2-4H,1H3
InChIKeyBHVREUCISJIGGT-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.61
Rot. Bonds1

About buta-1,3-diene;1-sulfanylethanol

buta-1,3-diene;1-sulfanylethanol (PubChem CID 88653746) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is buta-1,3-diene;1-sulfanylethanol.

Molecular Properties

Compound Namebuta-1,3-diene;1-sulfanylethanol
PubChem CID88653746
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Namebuta-1,3-diene;1-sulfanylethanol
SMILESC=CC=C.CC(O)S
InChIInChI=1S/C4H6.C2H6OS/c1-3-4-2;1-2(3)4/h3-4H,1-2H2;2-4H,1H3
InChIKeyBHVREUCISJIGGT-UHFFFAOYSA-N
XLogP1.61
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.61
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-sulfanylethanol?
The IUPAC name of buta-1,3-diene;1-sulfanylethanol (CID 88653746) is buta-1,3-diene;1-sulfanylethanol.
What is the SMILES notation for buta-1,3-diene;1-sulfanylethanol?
The canonical SMILES for buta-1,3-diene;1-sulfanylethanol is C=CC=C.CC(O)S.
What is the InChIKey of buta-1,3-diene;1-sulfanylethanol?
The InChIKey is BHVREUCISJIGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C2H6OS/c1-3-4-2;1-2(3)4/h3-4H,1-2H2;2-4H,1H3.
What are the key properties of buta-1,3-diene;1-sulfanylethanol?
buta-1,3-diene;1-sulfanylethanol has a molecular weight of 132.23 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1-sulfanylethanol is sourced from PubChem (CID 88653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).