1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene

C9H9ClS — CID 131233381

IUPAC1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene
SMILESCc1ccccc1S/C=C/Cl
InChIInChI=1S/C9H9ClS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-7H,1H3/b7-6+
InChIKeyPFYWFSDMMDEVOP-VOTSOKGWSA-N
MW184.69 g/mol
LogP3.80
Rot. Bonds2

About 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene

1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene (PubChem CID 131233381) has the molecular formula C9H9ClS and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene
PubChem CID131233381
Molecular FormulaC9H9ClS
Molecular Weight184.69 g/mol
Exact Mass184.01
IUPAC Name1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene
SMILESCc1ccccc1S/C=C/Cl
InChIInChI=1S/C9H9ClS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-7H,1H3/b7-6+
InChIKeyPFYWFSDMMDEVOP-VOTSOKGWSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene?
The IUPAC name of 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene (CID 131233381) is 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene.
What is the SMILES notation for 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene?
The canonical SMILES for 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene is Cc1ccccc1S/C=C/Cl.
What is the InChIKey of 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene?
The InChIKey is PFYWFSDMMDEVOP-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9ClS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-7H,1H3/b7-6+.
What are the key properties of 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene?
1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene has a molecular weight of 184.69 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene is sourced from PubChem (CID 131233381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).