[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol

C11H22N2O2S2 — CID 112752133

IUPAC[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol
SMILESCCCN1CCN(CC2(CS)CCC2)S1(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-2-6-12-7-8-13(17(12,14)15)9-11(10-16)4-3-5-11/h16H,2-10H2,1H3
InChIKeyWFVDXIFRAXPWSZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.36
Rot. Bonds5

About [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol

[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol (PubChem CID 112752133) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol
PubChem CID112752133
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol
SMILESCCCN1CCN(CC2(CS)CCC2)S1(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-2-6-12-7-8-13(17(12,14)15)9-11(10-16)4-3-5-11/h16H,2-10H2,1H3
InChIKeyWFVDXIFRAXPWSZ-UHFFFAOYSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol (CID 112752133) is [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol is CCCN1CCN(CC2(CS)CCC2)S1(=O)=O.
What is the InChIKey of [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol?
The InChIKey is WFVDXIFRAXPWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-2-6-12-7-8-13(17(12,14)15)9-11(10-16)4-3-5-11/h16H,2-10H2,1H3.
What are the key properties of [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol?
[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol has a molecular weight of 278.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol is sourced from PubChem (CID 112752133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).