2-buta-1,3-dien-2-ylsulfanylbutane

C8H14S — CID 123926268

IUPAC2-buta-1,3-dien-2-ylsulfanylbutane
SMILESC=CC(=C)SC(C)CC
InChIInChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5,8H,1,3,6H2,2,4H3
InChIKeyCZWVDRBUFSCDFB-UHFFFAOYSA-N
MW142.27 g/mol
LogP3.22
Rot. Bonds4

About 2-buta-1,3-dien-2-ylsulfanylbutane

2-buta-1,3-dien-2-ylsulfanylbutane (PubChem CID 123926268) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-ylsulfanylbutane.

Molecular Properties

Compound Name2-buta-1,3-dien-2-ylsulfanylbutane
PubChem CID123926268
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name2-buta-1,3-dien-2-ylsulfanylbutane
SMILESC=CC(=C)SC(C)CC
InChIInChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5,8H,1,3,6H2,2,4H3
InChIKeyCZWVDRBUFSCDFB-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.22
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

3-(Propylthio)propene
CID 98781
1-Propenyl propyl sulfide
CID 5366861
1-Propene-1-one, 3-(ethylthio)-
CID 123229
Allyl sec-butyl sulfide
CID 144394
(E)-1-Propenyl 1-(propylthio)propyl disulfide
CID 5352729
5,5-Dimethyl-4-thia-1-hexene
CID 142217
Allyl isopropyl sulfide
CID 521309
Sulfide, allyl pentyl
CID 525486
Ethyl crotyl sulfide
CID 145498
Dicrotyl sulfide
CID 10964626
1-[(But-2-en-1-yl)sulfanyl]but-2-ene
CID 53837915
Crotyl propyl sulfide
CID 91339103

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-ylsulfanylbutane?
The IUPAC name of 2-buta-1,3-dien-2-ylsulfanylbutane (CID 123926268) is 2-buta-1,3-dien-2-ylsulfanylbutane.
What is the SMILES notation for 2-buta-1,3-dien-2-ylsulfanylbutane?
The canonical SMILES for 2-buta-1,3-dien-2-ylsulfanylbutane is C=CC(=C)SC(C)CC.
What is the InChIKey of 2-buta-1,3-dien-2-ylsulfanylbutane?
The InChIKey is CZWVDRBUFSCDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5,8H,1,3,6H2,2,4H3.
What are the key properties of 2-buta-1,3-dien-2-ylsulfanylbutane?
2-buta-1,3-dien-2-ylsulfanylbutane has a molecular weight of 142.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-ylsulfanylbutane is sourced from PubChem (CID 123926268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).