(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene

C9H16S — CID 13115306

IUPAC(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/SCCCC
InChIInChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h6,8H,2,4-5,7H2,1,3H3/b8-6+
InChIKeyNRCHNIHHZILYML-SOFGYWHQSA-N
MW156.29 g/mol
LogP3.61
Rot. Bonds5

About (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene

(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene (PubChem CID 13115306) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
PubChem CID13115306
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/SCCCC
InChIInChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h6,8H,2,4-5,7H2,1,3H3/b8-6+
InChIKeyNRCHNIHHZILYML-SOFGYWHQSA-N
XLogP3.61
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 ≤ 53.61
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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Related Compounds

(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(E)-1-butylsulfanyl-3,3-dimethylbut-1-ene
CID 12466311
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
4-(Butylsulfanyl)but-1-ene
CID 14112203
Butenyl butyl sulfide
CID 85404793
Isoprenyl thioether
CID 129653619
Pentenyl butyl sulfide
CID 129735218
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
Vyfznrobjzgodz-uhfffaoysa-
CID 15026669

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene (CID 13115306) is (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene is C=C(C)/C=C/SCCCC.
What is the InChIKey of (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene?
The InChIKey is NRCHNIHHZILYML-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16S/c1-4-5-7-10-8-6-9(2)3/h6,8H,2,4-5,7H2,1,3H3/b8-6+.
What are the key properties of (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene?
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene has a molecular weight of 156.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanyl-3-methylbuta-1,3-diene is sourced from PubChem (CID 13115306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).