2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal

C10H19NOS — CID 62277230

IUPAC2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal
SMILESCC(C)(C=O)CN1CCCSCC1
InChIInChI=1S/C10H19NOS/c1-10(2,9-12)8-11-4-3-6-13-7-5-11/h9H,3-8H2,1-2H3
InChIKeyAVXKAEZESVDNRJ-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.65
Rot. Bonds3

About 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal

2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal (PubChem CID 62277230) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal
PubChem CID62277230
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal
SMILESCC(C)(C=O)CN1CCCSCC1
InChIInChI=1S/C10H19NOS/c1-10(2,9-12)8-11-4-3-6-13-7-5-11/h9H,3-8H2,1-2H3
InChIKeyAVXKAEZESVDNRJ-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal?
The IUPAC name of 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal (CID 62277230) is 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal?
The canonical SMILES for 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal is CC(C)(C=O)CN1CCCSCC1.
What is the InChIKey of 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal?
The InChIKey is AVXKAEZESVDNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-10(2,9-12)8-11-4-3-6-13-7-5-11/h9H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal?
2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal has a molecular weight of 201.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal is sourced from PubChem (CID 62277230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).