2-(1,4-diazepan-1-yl)ethanesulfinic acid

C7H16N2O2S — CID 84664343

IUPAC2-(1,4-diazepan-1-yl)ethanesulfinic acid
SMILESO=S(O)CCN1CCCNCC1
InChIInChI=1S/C7H16N2O2S/c10-12(11)7-6-9-4-1-2-8-3-5-9/h8H,1-7H2,(H,10,11)
InChIKeyBDXXCYMFVCQYJK-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.50
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)ethanesulfinic acid

2-(1,4-diazepan-1-yl)ethanesulfinic acid (PubChem CID 84664343) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)ethanesulfinic acid
PubChem CID84664343
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name2-(1,4-diazepan-1-yl)ethanesulfinic acid
SMILESO=S(O)CCN1CCCNCC1
InChIInChI=1S/C7H16N2O2S/c10-12(11)7-6-9-4-1-2-8-3-5-9/h8H,1-7H2,(H,10,11)
InChIKeyBDXXCYMFVCQYJK-UHFFFAOYSA-N
XLogP-0.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
2-piperidin-1-ylethanesulfinic acid
CID 59286125
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
1-(3-methylsulfinylpropyl)-1,4-diazepane
CID 84672724
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
1-(2-piperazin-1-ylethyl)azocane
CID 60851971
2-(1,5,9-triazacyclododec-1-yl)ethanol
CID 11143375
2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
CID 91047530
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)ethanesulfinic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)ethanesulfinic acid (CID 84664343) is 2-(1,4-diazepan-1-yl)ethanesulfinic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)ethanesulfinic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)ethanesulfinic acid is O=S(O)CCN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)ethanesulfinic acid?
The InChIKey is BDXXCYMFVCQYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c10-12(11)7-6-9-4-1-2-8-3-5-9/h8H,1-7H2,(H,10,11).
What are the key properties of 2-(1,4-diazepan-1-yl)ethanesulfinic acid?
2-(1,4-diazepan-1-yl)ethanesulfinic acid has a molecular weight of 192.28 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)ethanesulfinic acid is sourced from PubChem (CID 84664343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).