2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol

C8H15NO2S2 — CID 103073297

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S2/c1-8(7-12)6-9-2-4-13(10,11)5-3-9/h12H,1-7H2
InChIKeyBLNCILORKVDXKX-UHFFFAOYSA-N
MW221.35 g/mol
LogP0.20
Rot. Bonds3

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073297) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073297
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S2/c1-8(7-12)6-9-2-4-13(10,11)5-3-9/h12H,1-7H2
InChIKeyBLNCILORKVDXKX-UHFFFAOYSA-N
XLogP0.20
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol (CID 103073297) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is BLNCILORKVDXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-8(7-12)6-9-2-4-13(10,11)5-3-9/h12H,1-7H2.
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 221.35 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).