(1,1-dioxothian-4-yl)methanamine;hydrochloride

C6H14ClNO2S — CID 47000751

IUPAC(1,1-dioxothian-4-yl)methanamine;hydrochloride
SMILESCl.NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO2S.ClH/c7-5-6-1-3-10(8,9)4-2-6;/h6H,1-5,7H2;1H
InChIKeyLPYYRXBBHROSHK-UHFFFAOYSA-N
MW199.70 g/mol
LogP0.19
Rot. Bonds1

About (1,1-dioxothian-4-yl)methanamine;hydrochloride

(1,1-dioxothian-4-yl)methanamine;hydrochloride (PubChem CID 47000751) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)methanamine;hydrochloride
PubChem CID47000751
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC Name(1,1-dioxothian-4-yl)methanamine;hydrochloride
SMILESCl.NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO2S.ClH/c7-5-6-1-3-10(8,9)4-2-6;/h6H,1-5,7H2;1H
InChIKeyLPYYRXBBHROSHK-UHFFFAOYSA-N
XLogP0.19
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)methanamine;hydrochloride?
The IUPAC name of (1,1-dioxothian-4-yl)methanamine;hydrochloride (CID 47000751) is (1,1-dioxothian-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (1,1-dioxothian-4-yl)methanamine;hydrochloride?
The canonical SMILES for (1,1-dioxothian-4-yl)methanamine;hydrochloride is Cl.NCC1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxothian-4-yl)methanamine;hydrochloride?
The InChIKey is LPYYRXBBHROSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.ClH/c7-5-6-1-3-10(8,9)4-2-6;/h6H,1-5,7H2;1H.
What are the key properties of (1,1-dioxothian-4-yl)methanamine;hydrochloride?
(1,1-dioxothian-4-yl)methanamine;hydrochloride has a molecular weight of 199.70 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 47000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).