1-propan-2-ylsulfanylbuta-1,3-diene

C7H12S — CID 559219

IUPAC1-propan-2-ylsulfanylbuta-1,3-diene
SMILESC=CC=CSC(C)C
InChIInChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3
InChIKeyCKTOFLRNHSXLQS-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds3

About 1-propan-2-ylsulfanylbuta-1,3-diene

1-propan-2-ylsulfanylbuta-1,3-diene (PubChem CID 559219) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name1-propan-2-ylsulfanylbuta-1,3-diene
PubChem CID559219
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name1-propan-2-ylsulfanylbuta-1,3-diene
SMILESC=CC=CSC(C)C
InChIInChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3
InChIKeyCKTOFLRNHSXLQS-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.83
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

4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene
CID 71320615
S-[(1Z)-buta-1,3-dienyl]sulfanylthiohydroxylamine
CID 89028670
trimethyl(2-propan-2-ylsulfanylethenyl)germane
CID 71397628
1-ethenylsulfanylbuta-1,3-diene
CID 86260156
(1Z,3E)-1-[(1E)-buta-1,3-dienyl]sulfanylpenta-1,3-diene
CID 89037486
buta-1,3-diene;2-methylpropane
CID 161376198
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
propan-2-yl methanimidothioate
CID 89365201
5-ethyl-6-methylhepta-1,3-diene
CID 91204773
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
2-methylpropane;penta-1,3-diene;propa-1,2-diene
CID 174874906
7-methyl-5-methylideneocta-1,3-diene
CID 123347446

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylbuta-1,3-diene?
The IUPAC name of 1-propan-2-ylsulfanylbuta-1,3-diene (CID 559219) is 1-propan-2-ylsulfanylbuta-1,3-diene.
What is the SMILES notation for 1-propan-2-ylsulfanylbuta-1,3-diene?
The canonical SMILES for 1-propan-2-ylsulfanylbuta-1,3-diene is C=CC=CSC(C)C.
What is the InChIKey of 1-propan-2-ylsulfanylbuta-1,3-diene?
The InChIKey is CKTOFLRNHSXLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3.
What are the key properties of 1-propan-2-ylsulfanylbuta-1,3-diene?
1-propan-2-ylsulfanylbuta-1,3-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylbuta-1,3-diene is sourced from PubChem (CID 559219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).