(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride

C5H12ClNO3S — CID 171823747

IUPAC(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride
SMILESCl.NCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S.ClH/c6-3-5-4-9-1-2-10(5,7)8;/h5H,1-4,6H2;1H
InChIKeyAUFOMCOAVUZHGM-UHFFFAOYSA-N
MW201.67 g/mol
LogP-0.82
Rot. Bonds1

About (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride

(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride (PubChem CID 171823747) has the molecular formula C5H12ClNO3S and a molecular weight of 201.67 g/mol. Its IUPAC name is (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride
PubChem CID171823747
Molecular FormulaC5H12ClNO3S
Molecular Weight201.67 g/mol
Exact Mass201.02
IUPAC Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride
SMILESCl.NCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S.ClH/c6-3-5-4-9-1-2-10(5,7)8;/h5H,1-4,6H2;1H
InChIKeyAUFOMCOAVUZHGM-UHFFFAOYSA-N
XLogP-0.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 86645472
CID 86645472
CID 71757827
CID 71757827
CID 71757828
CID 71757828
CID 58684809
CID 58684809
CID 62994806
CID 62994806
CID 121552650
CID 121552650
CID 171823748
CID 171823748
CID 171823775
CID 171823775
CID 171823820
CID 171823820
CID 62343634
CID 62343634
CID 62344401
CID 62344401
CID 64697210
CID 64697210

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride?
The IUPAC name of (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride (CID 171823747) is (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride.
What is the SMILES notation for (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride?
The canonical SMILES for (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride is Cl.NCC1COCCS1(=O)=O.
What is the InChIKey of (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride?
The InChIKey is AUFOMCOAVUZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S.ClH/c6-3-5-4-9-1-2-10(5,7)8;/h5H,1-4,6H2;1H.
What are the key properties of (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride?
(4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride has a molecular weight of 201.67 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-1,4-oxathian-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 171823747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).