hexa-1,5-diene;2-sulfanylethanol

C8H16OS — CID 91808893

IUPAChexa-1,5-diene;2-sulfanylethanol
SMILESC=CCCC=C.OCCS
InChIInChI=1S/C6H10.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3-4H,1-2,5-6H2;3-4H,1-2H2
InChIKeyKMZSBEWWZFXMPQ-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.05
Rot. Bonds4

About hexa-1,5-diene;2-sulfanylethanol

hexa-1,5-diene;2-sulfanylethanol (PubChem CID 91808893) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is hexa-1,5-diene;2-sulfanylethanol.

Molecular Properties

Compound Namehexa-1,5-diene;2-sulfanylethanol
PubChem CID91808893
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Namehexa-1,5-diene;2-sulfanylethanol
SMILESC=CCCC=C.OCCS
InChIInChI=1S/C6H10.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3-4H,1-2,5-6H2;3-4H,1-2H2
InChIKeyKMZSBEWWZFXMPQ-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diene;2-sulfanylethanol?
The IUPAC name of hexa-1,5-diene;2-sulfanylethanol (CID 91808893) is hexa-1,5-diene;2-sulfanylethanol.
What is the SMILES notation for hexa-1,5-diene;2-sulfanylethanol?
The canonical SMILES for hexa-1,5-diene;2-sulfanylethanol is C=CCCC=C.OCCS.
What is the InChIKey of hexa-1,5-diene;2-sulfanylethanol?
The InChIKey is KMZSBEWWZFXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3-4H,1-2,5-6H2;3-4H,1-2H2.
What are the key properties of hexa-1,5-diene;2-sulfanylethanol?
hexa-1,5-diene;2-sulfanylethanol has a molecular weight of 160.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene;2-sulfanylethanol is sourced from PubChem (CID 91808893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).