2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal

C14H27NOS — CID 107459304

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H27NOS/c1-5-6-14(4,12-16)11-15-8-7-13(2,3)17-10-9-15/h12H,5-11H2,1-4H3
InChIKeyTVCNEEPINIVTBG-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.21
Rot. Bonds5

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal (PubChem CID 107459304) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal
PubChem CID107459304
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H27NOS/c1-5-6-14(4,12-16)11-15-8-7-13(2,3)17-10-9-15/h12H,5-11H2,1-4H3
InChIKeyTVCNEEPINIVTBG-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.21
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 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal (CID 107459304) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal is CCCC(C)(C=O)CN1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal?
The InChIKey is TVCNEEPINIVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-5-6-14(4,12-16)11-15-8-7-13(2,3)17-10-9-15/h12H,5-11H2,1-4H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal has a molecular weight of 257.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal is sourced from PubChem (CID 107459304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).