5-butan-2-ylsulfanylpenta-1,3-diene

C9H16S — CID 123196348

IUPAC5-butan-2-ylsulfanylpenta-1,3-diene
SMILESC=CC=CCSC(C)CC
InChIInChI=1S/C9H16S/c1-4-6-7-8-10-9(3)5-2/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyBQXCKXDLZDCEBZ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.26
Rot. Bonds5

About 5-butan-2-ylsulfanylpenta-1,3-diene

5-butan-2-ylsulfanylpenta-1,3-diene (PubChem CID 123196348) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 5-butan-2-ylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name5-butan-2-ylsulfanylpenta-1,3-diene
PubChem CID123196348
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name5-butan-2-ylsulfanylpenta-1,3-diene
SMILESC=CC=CCSC(C)CC
InChIInChI=1S/C9H16S/c1-4-6-7-8-10-9(3)5-2/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyBQXCKXDLZDCEBZ-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Sulfide, allyl pentyl
CID 525486
Dicrotyl sulfide
CID 10964626
1-[(But-2-en-1-yl)sulfanyl]but-2-ene
CID 53837915
Crotyl propyl sulfide
CID 91339103
trans-1-(t-Butylthio)-2-butene
CID 5462748
5-Methyl-4,7-dithia-1,9-decadiene
CID 6428997
(e)-2-Butenyl propyl sulfide
CID 87100488
2-Butenyl t-butyl sulfide
CID 145445
ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-lambda4-sulfane
CID 155349060
(3Z)-2-(1-fluoroethylsulfanyl)hexa-1,3,5-triene
CID 169957674
6-Methyl-4,5,8-trithia-1,10-undecadiene
CID 6428998
2-Buta-1,3-dien-2-ylsulfanylbutane
CID 123926268

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanylpenta-1,3-diene?
The IUPAC name of 5-butan-2-ylsulfanylpenta-1,3-diene (CID 123196348) is 5-butan-2-ylsulfanylpenta-1,3-diene.
What is the SMILES notation for 5-butan-2-ylsulfanylpenta-1,3-diene?
The canonical SMILES for 5-butan-2-ylsulfanylpenta-1,3-diene is C=CC=CCSC(C)CC.
What is the InChIKey of 5-butan-2-ylsulfanylpenta-1,3-diene?
The InChIKey is BQXCKXDLZDCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-4-6-7-8-10-9(3)5-2/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of 5-butan-2-ylsulfanylpenta-1,3-diene?
5-butan-2-ylsulfanylpenta-1,3-diene has a molecular weight of 156.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanylpenta-1,3-diene is sourced from PubChem (CID 123196348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).