chlorobenzene;3-methyl-2-sulfanylbenzaldehyde

C14H13ClOS — CID 174916451

IUPACchlorobenzene;3-methyl-2-sulfanylbenzaldehyde
SMILESCc1cccc(C=O)c1S.Clc1ccccc1
InChIInChI=1S/C8H8OS.C6H5Cl/c1-6-3-2-4-7(5-9)8(6)10;7-6-4-2-1-3-5-6/h2-5,10H,1H3;1-5H
InChIKeyWZDCNNPPTYMRDO-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.44
Rot. Bonds1

About chlorobenzene;3-methyl-2-sulfanylbenzaldehyde

chlorobenzene;3-methyl-2-sulfanylbenzaldehyde (PubChem CID 174916451) has the molecular formula C14H13ClOS and a molecular weight of 264.78 g/mol. Its IUPAC name is chlorobenzene;3-methyl-2-sulfanylbenzaldehyde.

Molecular Properties

Compound Namechlorobenzene;3-methyl-2-sulfanylbenzaldehyde
PubChem CID174916451
Molecular FormulaC14H13ClOS
Molecular Weight264.78 g/mol
Exact Mass264.04
IUPAC Namechlorobenzene;3-methyl-2-sulfanylbenzaldehyde
SMILESCc1cccc(C=O)c1S.Clc1ccccc1
InChIInChI=1S/C8H8OS.C6H5Cl/c1-6-3-2-4-7(5-9)8(6)10;7-6-4-2-1-3-5-6/h2-5,10H,1H3;1-5H
InChIKeyWZDCNNPPTYMRDO-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3-methyl-2-sulfanylbenzaldehyde?
The IUPAC name of chlorobenzene;3-methyl-2-sulfanylbenzaldehyde (CID 174916451) is chlorobenzene;3-methyl-2-sulfanylbenzaldehyde.
What is the SMILES notation for chlorobenzene;3-methyl-2-sulfanylbenzaldehyde?
The canonical SMILES for chlorobenzene;3-methyl-2-sulfanylbenzaldehyde is Cc1cccc(C=O)c1S.Clc1ccccc1.
What is the InChIKey of chlorobenzene;3-methyl-2-sulfanylbenzaldehyde?
The InChIKey is WZDCNNPPTYMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.C6H5Cl/c1-6-3-2-4-7(5-9)8(6)10;7-6-4-2-1-3-5-6/h2-5,10H,1H3;1-5H.
What are the key properties of chlorobenzene;3-methyl-2-sulfanylbenzaldehyde?
chlorobenzene;3-methyl-2-sulfanylbenzaldehyde has a molecular weight of 264.78 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;3-methyl-2-sulfanylbenzaldehyde is sourced from PubChem (CID 174916451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).