2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene

C12H22OS — CID 126605361

IUPAC2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene
SMILESC=CC(CCC(=C)OC)CSCCC
InChIInChI=1S/C12H22OS/c1-5-9-14-10-12(6-2)8-7-11(3)13-4/h6,12H,2-3,5,7-10H2,1,4H3
InChIKeyUKNWNVUUYZZQQR-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.87
Rot. Bonds9

About 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene

2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene (PubChem CID 126605361) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene.

Molecular Properties

Compound Name2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene
PubChem CID126605361
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene
SMILESC=CC(CCC(=C)OC)CSCCC
InChIInChI=1S/C12H22OS/c1-5-9-14-10-12(6-2)8-7-11(3)13-4/h6,12H,2-3,5,7-10H2,1,4H3
InChIKeyUKNWNVUUYZZQQR-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene?
The IUPAC name of 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene (CID 126605361) is 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene.
What is the SMILES notation for 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene?
The canonical SMILES for 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene is C=CC(CCC(=C)OC)CSCCC.
What is the InChIKey of 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene?
The InChIKey is UKNWNVUUYZZQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-9-14-10-12(6-2)8-7-11(3)13-4/h6,12H,2-3,5,7-10H2,1,4H3.
What are the key properties of 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene?
2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene has a molecular weight of 214.37 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(propylsulfanylmethyl)hepta-1,6-diene is sourced from PubChem (CID 126605361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).