(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol

C14H15NO2S2 — CID 139457869

IUPAC(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol
SMILESC=C/C=C1/NC(=C/S)/C(=C\C=C)S(=O)(=O)/C1=C/C=C
InChIInChI=1S/C14H15NO2S2/c1-4-7-11-13(8-5-2)19(16,17)14(9-6-3)12(10-18)15-11/h4-10,15,18H,1-3H2/b11-7+,12-10+,13-8+,14-9+
InChIKeyGIFHATAPBOVKKV-ZKPZNSILSA-N
MW293.41 g/mol
LogP2.99
Rot. Bonds3

About (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol

(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol (PubChem CID 139457869) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol.

Molecular Properties

Compound Name(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol
PubChem CID139457869
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol
SMILESC=C/C=C1/NC(=C/S)/C(=C\C=C)S(=O)(=O)/C1=C/C=C
InChIInChI=1S/C14H15NO2S2/c1-4-7-11-13(8-5-2)19(16,17)14(9-6-3)12(10-18)15-11/h4-10,15,18H,1-3H2/b11-7+,12-10+,13-8+,14-9+
InChIKeyGIFHATAPBOVKKV-ZKPZNSILSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
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 (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol?
The IUPAC name of (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol (CID 139457869) is (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol.
What is the SMILES notation for (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol?
The canonical SMILES for (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol is C=C/C=C1/NC(=C/S)/C(=C\C=C)S(=O)(=O)/C1=C/C=C.
What is the InChIKey of (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol?
The InChIKey is GIFHATAPBOVKKV-ZKPZNSILSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-4-7-11-13(8-5-2)19(16,17)14(9-6-3)12(10-18)15-11/h4-10,15,18H,1-3H2/b11-7+,12-10+,13-8+,14-9+.
What are the key properties of (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol?
(E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol has a molecular weight of 293.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2E,5E,6E)-1,1-dioxo-2,5,6-tris(prop-2-enylidene)-1,4-thiazinan-3-ylidene]methanethiol is sourced from PubChem (CID 139457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).