4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride

C6H14ClNO3S — CID 66846817

IUPAC4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride
SMILESCl.NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO3S.ClH/c7-5-6(8)1-3-11(9,10)4-2-6;/h8H,1-5,7H2;1H
InChIKeyZSVQSDOSYBGNPJ-UHFFFAOYSA-N
MW215.70 g/mol
LogP-0.69
Rot. Bonds1

About 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride

4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride (PubChem CID 66846817) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride
PubChem CID66846817
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride
SMILESCl.NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO3S.ClH/c7-5-6(8)1-3-11(9,10)4-2-6;/h8H,1-5,7H2;1H
InChIKeyZSVQSDOSYBGNPJ-UHFFFAOYSA-N
XLogP-0.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride?
The IUPAC name of 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride (CID 66846817) is 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride is Cl.NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride?
The InChIKey is ZSVQSDOSYBGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S.ClH/c7-5-6(8)1-3-11(9,10)4-2-6;/h8H,1-5,7H2;1H.
What are the key properties of 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride?
4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride has a molecular weight of 215.70 g/mol, XLogP of -0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,1-dioxothian-4-ol;hydrochloride is sourced from PubChem (CID 66846817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).