3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one

C15H28N2OS — CID 134160509

IUPAC3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C15H28N2OS/c1-15(2,3)11-14(18)17-7-4-6-16(8-9-17)13-5-10-19-12-13/h13H,4-12H2,1-3H3
InChIKeyQKYWPEOAZKFNMA-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.46
Rot. Bonds2

About 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 134160509) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID134160509
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C15H28N2OS/c1-15(2,3)11-14(18)17-7-4-6-16(8-9-17)13-5-10-19-12-13/h13H,4-12H2,1-3H3
InChIKeyQKYWPEOAZKFNMA-UHFFFAOYSA-N
XLogP2.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one (CID 134160509) is 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCCN(C2CCSC2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is QKYWPEOAZKFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-15(2,3)11-14(18)17-7-4-6-16(8-9-17)13-5-10-19-12-13/h13H,4-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 284.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 134160509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).