hexa-1,5-diene-3-thiol

C6H10S — CID 15796217

IUPAChexa-1,5-diene-3-thiol
SMILESC=CCC(S)C=C
InChIInChI=1S/C6H10S/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
InChIKeyOVGZALMHKNFPJF-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.05
Rot. Bonds3

About hexa-1,5-diene-3-thiol

hexa-1,5-diene-3-thiol (PubChem CID 15796217) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is hexa-1,5-diene-3-thiol.

Molecular Properties

Compound Namehexa-1,5-diene-3-thiol
PubChem CID15796217
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Namehexa-1,5-diene-3-thiol
SMILESC=CCC(S)C=C
InChIInChI=1S/C6H10S/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
InChIKeyOVGZALMHKNFPJF-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-3-thiol?
The IUPAC name of hexa-1,5-diene-3-thiol (CID 15796217) is hexa-1,5-diene-3-thiol.
What is the SMILES notation for hexa-1,5-diene-3-thiol?
The canonical SMILES for hexa-1,5-diene-3-thiol is C=CCC(S)C=C.
What is the InChIKey of hexa-1,5-diene-3-thiol?
The InChIKey is OVGZALMHKNFPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2.
What are the key properties of hexa-1,5-diene-3-thiol?
hexa-1,5-diene-3-thiol has a molecular weight of 114.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene-3-thiol is sourced from PubChem (CID 15796217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).