2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol

C8H18N2O3S — CID 65382561

IUPAC2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol
SMILESNCC1(NCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C8H18N2O3S/c9-7-8(10-3-4-11)1-5-14(12,13)6-2-8/h10-11H,1-7,9H2
InChIKeyAJWIZKJFVBXFCC-UHFFFAOYSA-N
MW222.31 g/mol
LogP-1.53
Rot. Bonds4

About 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol

2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol (PubChem CID 65382561) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol
PubChem CID65382561
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol
SMILESNCC1(NCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C8H18N2O3S/c9-7-8(10-3-4-11)1-5-14(12,13)6-2-8/h10-11H,1-7,9H2
InChIKeyAJWIZKJFVBXFCC-UHFFFAOYSA-N
XLogP-1.53
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol?
The IUPAC name of 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol (CID 65382561) is 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol is NCC1(NCCO)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol?
The InChIKey is AJWIZKJFVBXFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S/c9-7-8(10-3-4-11)1-5-14(12,13)6-2-8/h10-11H,1-7,9H2.
What are the key properties of 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol?
2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol has a molecular weight of 222.31 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol is sourced from PubChem (CID 65382561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).