1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one

C11H22N2O2S — CID 63308248

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C11H22N2O2S/c1-16-10-3-11(15)13-5-2-4-12(6-7-13)8-9-14/h14H,2-10H2,1H3
InChIKeyHXHBKDMOZMMXJH-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.27
Rot. Bonds5

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 63308248) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID63308248
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C11H22N2O2S/c1-16-10-3-11(15)13-5-2-4-12(6-7-13)8-9-14/h14H,2-10H2,1H3
InChIKeyHXHBKDMOZMMXJH-UHFFFAOYSA-N
XLogP0.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one (CID 63308248) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is HXHBKDMOZMMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-16-10-3-11(15)13-5-2-4-12(6-7-13)8-9-14/h14H,2-10H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 63308248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).