(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol

C14H17NO2S2 — CID 139458211

IUPAC(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol
SMILESC=C/C=C1/NC(=C/CS)/C(=C\C)S(=O)(=O)/C1=C/C=C
InChIInChI=1S/C14H17NO2S2/c1-4-7-11-14(8-5-2)19(16,17)13(6-3)12(15-11)9-10-18/h4-9,15,18H,1-2,10H2,3H3/b11-7+,12-9+,13-6+,14-8+
InChIKeyHFTZQNLYQSDZQP-FOPNMDRESA-N
MW295.43 g/mol
LogP2.86
Rot. Bonds3

About (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol

(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol (PubChem CID 139458211) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol.

Molecular Properties

Compound Name(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol
PubChem CID139458211
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol
SMILESC=C/C=C1/NC(=C/CS)/C(=C\C)S(=O)(=O)/C1=C/C=C
InChIInChI=1S/C14H17NO2S2/c1-4-7-11-14(8-5-2)19(16,17)13(6-3)12(15-11)9-10-18/h4-9,15,18H,1-2,10H2,3H3/b11-7+,12-9+,13-6+,14-8+
InChIKeyHFTZQNLYQSDZQP-FOPNMDRESA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.86
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 (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol?
The IUPAC name of (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol (CID 139458211) is (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol.
What is the SMILES notation for (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol?
The canonical SMILES for (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol is C=C/C=C1/NC(=C/CS)/C(=C\C)S(=O)(=O)/C1=C/C=C.
What is the InChIKey of (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol?
The InChIKey is HFTZQNLYQSDZQP-FOPNMDRESA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-4-7-11-14(8-5-2)19(16,17)13(6-3)12(15-11)9-10-18/h4-9,15,18H,1-2,10H2,3H3/b11-7+,12-9+,13-6+,14-8+.
What are the key properties of (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol?
(2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol has a molecular weight of 295.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,5E,6E)-2-ethylidene-1,1-dioxo-5,6-bis(prop-2-enylidene)-1,4-thiazinan-3-ylidene]ethanethiol is sourced from PubChem (CID 139458211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).