3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal

C10H19NOS — CID 107456887

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
SMILESCC1(C)CCN(CCC=O)CCS1
InChIInChI=1S/C10H19NOS/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h8H,3-7,9H2,1-2H3
InChIKeyDZFNRNMFRRLVFC-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.79
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal (PubChem CID 107456887) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
PubChem CID107456887
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
SMILESCC1(C)CCN(CCC=O)CCS1
InChIInChI=1S/C10H19NOS/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h8H,3-7,9H2,1-2H3
InChIKeyDZFNRNMFRRLVFC-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal (CID 107456887) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal is CC1(C)CCN(CCC=O)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal?
The InChIKey is DZFNRNMFRRLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h8H,3-7,9H2,1-2H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal has a molecular weight of 201.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal is sourced from PubChem (CID 107456887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).