2-chloro-6-propan-2-ylsulfanylbenzaldehyde

C10H11ClOS — CID 63803396

IUPAC2-chloro-6-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cccc(Cl)c1C=O
InChIInChI=1S/C10H11ClOS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-7H,1-2H3
InChIKeyWTPBDWDYLAVYEB-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.65
Rot. Bonds3

About 2-chloro-6-propan-2-ylsulfanylbenzaldehyde

2-chloro-6-propan-2-ylsulfanylbenzaldehyde (PubChem CID 63803396) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-chloro-6-propan-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-propan-2-ylsulfanylbenzaldehyde
PubChem CID63803396
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name2-chloro-6-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cccc(Cl)c1C=O
InChIInChI=1S/C10H11ClOS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-7H,1-2H3
InChIKeyWTPBDWDYLAVYEB-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-propan-2-ylsulfanylbenzaldehyde?
The IUPAC name of 2-chloro-6-propan-2-ylsulfanylbenzaldehyde (CID 63803396) is 2-chloro-6-propan-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-6-propan-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-6-propan-2-ylsulfanylbenzaldehyde is CC(C)Sc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-propan-2-ylsulfanylbenzaldehyde?
The InChIKey is WTPBDWDYLAVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-7H,1-2H3.
What are the key properties of 2-chloro-6-propan-2-ylsulfanylbenzaldehyde?
2-chloro-6-propan-2-ylsulfanylbenzaldehyde has a molecular weight of 214.72 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-propan-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63803396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).