1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene

C10H11ClS — CID 15556018

IUPAC1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene
SMILESC/C=C/CSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-7H,8H2,1H3/b3-2+
InChIKeyHJCXMNIMRKILDB-NSCUHMNNSA-N
MW198.72 g/mol
LogP4.01
Rot. Bonds3

About 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene

1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene (PubChem CID 15556018) has the molecular formula C10H11ClS and a molecular weight of 198.72 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene
PubChem CID15556018
Molecular FormulaC10H11ClS
Molecular Weight198.72 g/mol
Exact Mass198.03
IUPAC Name1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene
SMILESC/C=C/CSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-7H,8H2,1H3/b3-2+
InChIKeyHJCXMNIMRKILDB-NSCUHMNNSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 54.01
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-enyl]sulfanyl-4-chlorobenzene?
The IUPAC name of 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene (CID 15556018) is 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene.
What is the SMILES notation for 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene?
The canonical SMILES for 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene is C/C=C/CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene?
The InChIKey is HJCXMNIMRKILDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene?
1-[(E)-but-2-enyl]sulfanyl-4-chlorobenzene has a molecular weight of 198.72 g/mol, XLogP of 4.01, 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-enyl]sulfanyl-4-chlorobenzene is sourced from PubChem (CID 15556018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).