hepta-1,5,6-triene-2-thiol

C7H10S — CID 89293857

IUPAChepta-1,5,6-triene-2-thiol
SMILESC=C=CCCC(=C)S
InChIInChI=1S/C7H10S/c1-3-4-5-6-7(2)8/h4,8H,1-2,5-6H2
InChIKeyBVRLRSVXJHIBRJ-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.55
Rot. Bonds3

About hepta-1,5,6-triene-2-thiol

hepta-1,5,6-triene-2-thiol (PubChem CID 89293857) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is hepta-1,5,6-triene-2-thiol.

Molecular Properties

Compound Namehepta-1,5,6-triene-2-thiol
PubChem CID89293857
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Namehepta-1,5,6-triene-2-thiol
SMILESC=C=CCCC(=C)S
InChIInChI=1S/C7H10S/c1-3-4-5-6-7(2)8/h4,8H,1-2,5-6H2
InChIKeyBVRLRSVXJHIBRJ-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,5,6-triene-2-thiol?
The IUPAC name of hepta-1,5,6-triene-2-thiol (CID 89293857) is hepta-1,5,6-triene-2-thiol.
What is the SMILES notation for hepta-1,5,6-triene-2-thiol?
The canonical SMILES for hepta-1,5,6-triene-2-thiol is C=C=CCCC(=C)S.
What is the InChIKey of hepta-1,5,6-triene-2-thiol?
The InChIKey is BVRLRSVXJHIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-3-4-5-6-7(2)8/h4,8H,1-2,5-6H2.
What are the key properties of hepta-1,5,6-triene-2-thiol?
hepta-1,5,6-triene-2-thiol has a molecular weight of 126.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,5,6-triene-2-thiol is sourced from PubChem (CID 89293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).