2-methyl-4-(thiazepan-2-yl)benzaldehyde

C13H17NOS — CID 144620883

IUPAC2-methyl-4-(thiazepan-2-yl)benzaldehyde
SMILESCc1cc(N2CCCCCS2)ccc1C=O
InChIInChI=1S/C13H17NOS/c1-11-9-13(6-5-12(11)10-15)14-7-3-2-4-8-16-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyNBVSKFQASNPIOE-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.45
Rot. Bonds2

About 2-methyl-4-(thiazepan-2-yl)benzaldehyde

2-methyl-4-(thiazepan-2-yl)benzaldehyde (PubChem CID 144620883) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-methyl-4-(thiazepan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(thiazepan-2-yl)benzaldehyde
PubChem CID144620883
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-methyl-4-(thiazepan-2-yl)benzaldehyde
SMILESCc1cc(N2CCCCCS2)ccc1C=O
InChIInChI=1S/C13H17NOS/c1-11-9-13(6-5-12(11)10-15)14-7-3-2-4-8-16-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyNBVSKFQASNPIOE-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.45
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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Related Compounds

2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
4-(thiazinan-2-yl)benzaldehyde
CID 88600933
2-fluoro-4-(thiazetidin-2-yl)benzaldehyde
CID 144621519
4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
CID 104690453
2-methyl-4-(2-methylpyrrolidin-1-yl)benzaldehyde
CID 62135927
4-(2-ethylpiperidin-1-yl)-2-methylbenzaldehyde
CID 55038666
2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
CID 164651237
4-(thiazinan-2-yl)pyridine-3-carbaldehyde
CID 88600721
2-(4-ethylphenyl)thiazinane
CID 166090831
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
CID 807474
2-methyl-4-(4-propylpiperazin-1-yl)benzaldehyde
CID 55038619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiazepan-2-yl)benzaldehyde?
The IUPAC name of 2-methyl-4-(thiazepan-2-yl)benzaldehyde (CID 144620883) is 2-methyl-4-(thiazepan-2-yl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(thiazepan-2-yl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(thiazepan-2-yl)benzaldehyde is Cc1cc(N2CCCCCS2)ccc1C=O.
What is the InChIKey of 2-methyl-4-(thiazepan-2-yl)benzaldehyde?
The InChIKey is NBVSKFQASNPIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-11-9-13(6-5-12(11)10-15)14-7-3-2-4-8-16-14/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 2-methyl-4-(thiazepan-2-yl)benzaldehyde?
2-methyl-4-(thiazepan-2-yl)benzaldehyde has a molecular weight of 235.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiazepan-2-yl)benzaldehyde is sourced from PubChem (CID 144620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).