1-(3-methylsulfinylpropyl)-1,4-diazepane

C9H20N2OS — CID 84672724

IUPAC1-(3-methylsulfinylpropyl)-1,4-diazepane
SMILESCS(=O)CCCN1CCCNCC1
InChIInChI=1S/C9H20N2OS/c1-13(12)9-3-7-11-6-2-4-10-5-8-11/h10H,2-9H2,1H3
InChIKeyHBXYUDBNNXCBKG-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.05
Rot. Bonds4

About 1-(3-methylsulfinylpropyl)-1,4-diazepane

1-(3-methylsulfinylpropyl)-1,4-diazepane (PubChem CID 84672724) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(3-methylsulfinylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methylsulfinylpropyl)-1,4-diazepane
PubChem CID84672724
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-(3-methylsulfinylpropyl)-1,4-diazepane
SMILESCS(=O)CCCN1CCCNCC1
InChIInChI=1S/C9H20N2OS/c1-13(12)9-3-7-11-6-2-4-10-5-8-11/h10H,2-9H2,1H3
InChIKeyHBXYUDBNNXCBKG-UHFFFAOYSA-N
XLogP0.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
1-(3-methylsulfinylpropyl)pyrrolidine
CID 154648174
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
1-butyl-1,4-diazepane;ethane
CID 168976024
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-(3-chloropropyl)-1,4-diazepane;dihydrochloride
CID 44784791
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
3-(1,4-diazepan-1-yl)-N,N-diethylpropan-1-amine
CID 56965528

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfinylpropyl)-1,4-diazepane?
The IUPAC name of 1-(3-methylsulfinylpropyl)-1,4-diazepane (CID 84672724) is 1-(3-methylsulfinylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-methylsulfinylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(3-methylsulfinylpropyl)-1,4-diazepane is CS(=O)CCCN1CCCNCC1.
What is the InChIKey of 1-(3-methylsulfinylpropyl)-1,4-diazepane?
The InChIKey is HBXYUDBNNXCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-13(12)9-3-7-11-6-2-4-10-5-8-11/h10H,2-9H2,1H3.
What are the key properties of 1-(3-methylsulfinylpropyl)-1,4-diazepane?
1-(3-methylsulfinylpropyl)-1,4-diazepane has a molecular weight of 204.34 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfinylpropyl)-1,4-diazepane is sourced from PubChem (CID 84672724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).