2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol

C8H17NO2S2 — CID 131151257

IUPAC2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol
SMILESCC1CN(CCS)CC(C)S1(=O)=O
InChIInChI=1S/C8H17NO2S2/c1-7-5-9(3-4-12)6-8(2)13(7,10)11/h7-8,12H,3-6H2,1-2H3
InChIKeyURQLWZUNXGTDNL-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.42
Rot. Bonds2

About 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol

2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol (PubChem CID 131151257) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol
PubChem CID131151257
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Name2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol
SMILESCC1CN(CCS)CC(C)S1(=O)=O
InChIInChI=1S/C8H17NO2S2/c1-7-5-9(3-4-12)6-8(2)13(7,10)11/h7-8,12H,3-6H2,1-2H3
InChIKeyURQLWZUNXGTDNL-UHFFFAOYSA-N
XLogP0.42
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol?
The IUPAC name of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol (CID 131151257) is 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol.
What is the SMILES notation for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol?
The canonical SMILES for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol is CC1CN(CCS)CC(C)S1(=O)=O.
What is the InChIKey of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol?
The InChIKey is URQLWZUNXGTDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-7-5-9(3-4-12)6-8(2)13(7,10)11/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol?
2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol has a molecular weight of 223.36 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanethiol is sourced from PubChem (CID 131151257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).