(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene

C10H18S — CID 143418998

IUPAC(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene
SMILESC=C/C(=C\C)SCCC(C)C
InChIInChI=1S/C10H18S/c1-5-10(6-2)11-8-7-9(3)4/h5-6,9H,1,7-8H2,2-4H3/b10-6+
InChIKeyYTEVDTKOQIKIKF-UXBLZVDNSA-N
MW170.32 g/mol
LogP3.86
Rot. Bonds5

About (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene

(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene (PubChem CID 143418998) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene
PubChem CID143418998
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene
SMILESC=C/C(=C\C)SCCC(C)C
InChIInChI=1S/C10H18S/c1-5-10(6-2)11-8-7-9(3)4/h5-6,9H,1,7-8H2,2-4H3/b10-6+
InChIKeyYTEVDTKOQIKIKF-UXBLZVDNSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene?
The IUPAC name of (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene (CID 143418998) is (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene.
What is the SMILES notation for (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene?
The canonical SMILES for (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene is C=C/C(=C\C)SCCC(C)C.
What is the InChIKey of (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene?
The InChIKey is YTEVDTKOQIKIKF-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H18S/c1-5-10(6-2)11-8-7-9(3)4/h5-6,9H,1,7-8H2,2-4H3/b10-6+.
What are the key properties of (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene?
(3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene has a molecular weight of 170.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-methylbutylsulfanyl)penta-1,3-diene is sourced from PubChem (CID 143418998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).