(1E)-1-propan-2-ylsulfanylbuta-1,3-diene

C7H12S — CID 5367963

IUPAC(1E)-1-propan-2-ylsulfanylbuta-1,3-diene
SMILESC=C/C=C/SC(C)C
InChIInChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3/b6-5+
InChIKeyCKTOFLRNHSXLQS-AATRIKPKSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds3

About (1E)-1-propan-2-ylsulfanylbuta-1,3-diene

(1E)-1-propan-2-ylsulfanylbuta-1,3-diene (PubChem CID 5367963) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is (1E)-1-propan-2-ylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-propan-2-ylsulfanylbuta-1,3-diene
PubChem CID5367963
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name(1E)-1-propan-2-ylsulfanylbuta-1,3-diene
SMILESC=C/C=C/SC(C)C
InChIInChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3/b6-5+
InChIKeyCKTOFLRNHSXLQS-AATRIKPKSA-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

Diallyl Sulfide
CID 11617
Allyl methyl sulfide
CID 66282
Methyl 1-propenyl sulfide
CID 637915
3-(Propylthio)propene
CID 98781
Di-1-propenyl sulfide
CID 5370448
1-Propenyl propyl sulfide
CID 5366861
1-(Methylthio)ethyl 2-propenyl disulfide
CID 6429018
1-Propene-1-one, 3-(ethylthio)-
CID 123229
Allyl sec-butyl sulfide
CID 144394
Methyl 1-propenyl sulfide, (1Z)-
CID 5364225
5,5-Dimethyl-4-thia-1-hexene
CID 142217
Allyl isopropyl sulfide
CID 521309

Frequently Asked Questions

What is the IUPAC name of (1E)-1-propan-2-ylsulfanylbuta-1,3-diene?
The IUPAC name of (1E)-1-propan-2-ylsulfanylbuta-1,3-diene (CID 5367963) is (1E)-1-propan-2-ylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-propan-2-ylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E)-1-propan-2-ylsulfanylbuta-1,3-diene is C=C/C=C/SC(C)C.
What is the InChIKey of (1E)-1-propan-2-ylsulfanylbuta-1,3-diene?
The InChIKey is CKTOFLRNHSXLQS-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12S/c1-4-5-6-8-7(2)3/h4-7H,1H2,2-3H3/b6-5+.
What are the key properties of (1E)-1-propan-2-ylsulfanylbuta-1,3-diene?
(1E)-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 (1E)-1-propan-2-ylsulfanylbuta-1,3-diene is sourced from PubChem (CID 5367963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).