[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene

C13H16S — CID 14968769

IUPAC[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
SMILESC/C=C(\C)C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H16S/c1-3-11(2)13(9-10-13)14-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
InChIKeyQHUSBLXONKAWJZ-QDEBKDIKSA-N
MW204.34 g/mol
LogP4.28
Rot. Bonds3

About [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene

[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene (PubChem CID 14968769) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene.

Molecular Properties

Compound Name[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
PubChem CID14968769
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
SMILESC/C=C(\C)C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H16S/c1-3-11(2)13(9-10-13)14-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
InChIKeyQHUSBLXONKAWJZ-QDEBKDIKSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene?
The IUPAC name of [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene (CID 14968769) is [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene.
What is the SMILES notation for [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene?
The canonical SMILES for [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene is C/C=C(\C)C1(Sc2ccccc2)CC1.
What is the InChIKey of [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene?
The InChIKey is QHUSBLXONKAWJZ-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H16S/c1-3-11(2)13(9-10-13)14-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+.
What are the key properties of [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene?
[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene has a molecular weight of 204.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene is sourced from PubChem (CID 14968769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).