4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride

C8H17ClNO3S- — CID 21179787

IUPAC4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride
SMILESCC(C)CNC1CS(=O)(=O)CC1O.[Cl-]
InChIInChI=1S/C8H17NO3S.ClH/c1-6(2)3-9-7-4-13(11,12)5-8(7)10;/h6-10H,3-5H2,1-2H3;1H/p-1
InChIKeyMONXHJVICMVKOM-UHFFFAOYSA-M
MW242.75 g/mol
LogP-3.61
Rot. Bonds3

About 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride

4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride (PubChem CID 21179787) has the molecular formula C8H17ClNO3S- and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride.

Molecular Properties

Compound Name4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride
PubChem CID21179787
Molecular FormulaC8H17ClNO3S-
Molecular Weight242.75 g/mol
Exact Mass242.06
IUPAC Name4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride
SMILESCC(C)CNC1CS(=O)(=O)CC1O.[Cl-]
InChIInChI=1S/C8H17NO3S.ClH/c1-6(2)3-9-7-4-13(11,12)5-8(7)10;/h6-10H,3-5H2,1-2H3;1H/p-1
InChIKeyMONXHJVICMVKOM-UHFFFAOYSA-M
XLogP-3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 5-3.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride?
The IUPAC name of 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride (CID 21179787) is 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride.
What is the SMILES notation for 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride?
The canonical SMILES for 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride is CC(C)CNC1CS(=O)(=O)CC1O.[Cl-].
What is the InChIKey of 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride?
The InChIKey is MONXHJVICMVKOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S.ClH/c1-6(2)3-9-7-4-13(11,12)5-8(7)10;/h6-10H,3-5H2,1-2H3;1H/p-1.
What are the key properties of 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride?
4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride has a molecular weight of 242.75 g/mol, XLogP of -3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol chloride is sourced from PubChem (CID 21179787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).