1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride

C8H18ClNO3S — CID 75511749

IUPAC1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride
SMILESCC(O)CNC1CCS(=O)(=O)CC1.Cl
InChIInChI=1S/C8H17NO3S.ClH/c1-7(10)6-9-8-2-4-13(11,12)5-3-8;/h7-10H,2-6H2,1H3;1H
InChIKeyMQTBWABCFQMJIX-UHFFFAOYSA-N
MW243.76 g/mol
LogP-0.04
Rot. Bonds3

About 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride

1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride (PubChem CID 75511749) has the molecular formula C8H18ClNO3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride
PubChem CID75511749
Molecular FormulaC8H18ClNO3S
Molecular Weight243.76 g/mol
Exact Mass243.07
IUPAC Name1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride
SMILESCC(O)CNC1CCS(=O)(=O)CC1.Cl
InChIInChI=1S/C8H17NO3S.ClH/c1-7(10)6-9-8-2-4-13(11,12)5-3-8;/h7-10H,2-6H2,1H3;1H
InChIKeyMQTBWABCFQMJIX-UHFFFAOYSA-N
XLogP-0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride (CID 75511749) is 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride is CC(O)CNC1CCS(=O)(=O)CC1.Cl.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride?
The InChIKey is MQTBWABCFQMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S.ClH/c1-7(10)6-9-8-2-4-13(11,12)5-3-8;/h7-10H,2-6H2,1H3;1H.
What are the key properties of 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride?
1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride has a molecular weight of 243.76 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 75511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).