4-(thiazinan-2-yl)benzaldehyde

C11H13NOS — CID 88600933

IUPAC4-(thiazinan-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCCS2)cc1
InChIInChI=1S/C11H13NOS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-14-12/h3-6,9H,1-2,7-8H2
InChIKeyJIWGFEOKIFBIHN-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.75
Rot. Bonds2

About 4-(thiazinan-2-yl)benzaldehyde

4-(thiazinan-2-yl)benzaldehyde (PubChem CID 88600933) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(thiazinan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(thiazinan-2-yl)benzaldehyde
PubChem CID88600933
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-(thiazinan-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCCS2)cc1
InChIInChI=1S/C11H13NOS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-14-12/h3-6,9H,1-2,7-8H2
InChIKeyJIWGFEOKIFBIHN-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiazinan-2-yl)benzaldehyde?
The IUPAC name of 4-(thiazinan-2-yl)benzaldehyde (CID 88600933) is 4-(thiazinan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(thiazinan-2-yl)benzaldehyde?
The canonical SMILES for 4-(thiazinan-2-yl)benzaldehyde is O=Cc1ccc(N2CCCCS2)cc1.
What is the InChIKey of 4-(thiazinan-2-yl)benzaldehyde?
The InChIKey is JIWGFEOKIFBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-14-12/h3-6,9H,1-2,7-8H2.
What are the key properties of 4-(thiazinan-2-yl)benzaldehyde?
4-(thiazinan-2-yl)benzaldehyde has a molecular weight of 207.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiazinan-2-yl)benzaldehyde is sourced from PubChem (CID 88600933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).