(3E)-7-methylsulfanylhepta-1,3-diene

C8H14S — CID 88913646

IUPAC(3E)-7-methylsulfanylhepta-1,3-diene
SMILESC=C/C=C/CCCSC
InChIInChI=1S/C8H14S/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2,2H3/b5-4+
InChIKeyQEDHVRKDDXXQBL-SNAWJCMRSA-N
MW142.27 g/mol
LogP2.87
Rot. Bonds5

About (3E)-7-methylsulfanylhepta-1,3-diene

(3E)-7-methylsulfanylhepta-1,3-diene (PubChem CID 88913646) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (3E)-7-methylsulfanylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-7-methylsulfanylhepta-1,3-diene
PubChem CID88913646
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(3E)-7-methylsulfanylhepta-1,3-diene
SMILESC=C/C=C/CCCSC
InChIInChI=1S/C8H14S/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2,2H3/b5-4+
InChIKeyQEDHVRKDDXXQBL-SNAWJCMRSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-methylsulfanylhepta-1,3-diene?
The IUPAC name of (3E)-7-methylsulfanylhepta-1,3-diene (CID 88913646) is (3E)-7-methylsulfanylhepta-1,3-diene.
What is the SMILES notation for (3E)-7-methylsulfanylhepta-1,3-diene?
The canonical SMILES for (3E)-7-methylsulfanylhepta-1,3-diene is C=C/C=C/CCCSC.
What is the InChIKey of (3E)-7-methylsulfanylhepta-1,3-diene?
The InChIKey is QEDHVRKDDXXQBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14S/c1-3-4-5-6-7-8-9-2/h3-5H,1,6-8H2,2H3/b5-4+.
What are the key properties of (3E)-7-methylsulfanylhepta-1,3-diene?
(3E)-7-methylsulfanylhepta-1,3-diene has a molecular weight of 142.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-methylsulfanylhepta-1,3-diene is sourced from PubChem (CID 88913646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).