2-(2-methylidenebut-3-enylideneamino)ethanethiol

C7H11NS — CID 143019275

IUPAC2-(2-methylidenebut-3-enylideneamino)ethanethiol
SMILESC=CC(=C)/C=N/CCS
InChIInChI=1S/C7H11NS/c1-3-7(2)6-8-4-5-9/h3,6,9H,1-2,4-5H2/b8-6+
InChIKeySKGNPLWGWUPRBR-SOFGYWHQSA-N
MW141.24 g/mol
LogP1.73
Rot. Bonds4

About 2-(2-methylidenebut-3-enylideneamino)ethanethiol

2-(2-methylidenebut-3-enylideneamino)ethanethiol (PubChem CID 143019275) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2-(2-methylidenebut-3-enylideneamino)ethanethiol.

Molecular Properties

Compound Name2-(2-methylidenebut-3-enylideneamino)ethanethiol
PubChem CID143019275
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2-(2-methylidenebut-3-enylideneamino)ethanethiol
SMILESC=CC(=C)/C=N/CCS
InChIInChI=1S/C7H11NS/c1-3-7(2)6-8-4-5-9/h3,6,9H,1-2,4-5H2/b8-6+
InChIKeySKGNPLWGWUPRBR-SOFGYWHQSA-N
XLogP1.73
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(methyliminomethyl)pent-2-ene-1-thiol
CID 123342933
(Z)-N-ethyl-2-methylidene-4-methylsulfanylbut-3-en-1-imine
CID 138728512
4-Methylidenethiazine
CID 167040485
(Z)-2-(2-methylidenebut-3-enylideneamino)ethenethiol
CID 167146817
2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
CID 143546862
2-(Cyclopenta-1,2,4-trien-1-ylmethylideneamino)ethanethiol
CID 177570319

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebut-3-enylideneamino)ethanethiol?
The IUPAC name of 2-(2-methylidenebut-3-enylideneamino)ethanethiol (CID 143019275) is 2-(2-methylidenebut-3-enylideneamino)ethanethiol.
What is the SMILES notation for 2-(2-methylidenebut-3-enylideneamino)ethanethiol?
The canonical SMILES for 2-(2-methylidenebut-3-enylideneamino)ethanethiol is C=CC(=C)/C=N/CCS.
What is the InChIKey of 2-(2-methylidenebut-3-enylideneamino)ethanethiol?
The InChIKey is SKGNPLWGWUPRBR-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-7(2)6-8-4-5-9/h3,6,9H,1-2,4-5H2/b8-6+.
What are the key properties of 2-(2-methylidenebut-3-enylideneamino)ethanethiol?
2-(2-methylidenebut-3-enylideneamino)ethanethiol has a molecular weight of 141.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebut-3-enylideneamino)ethanethiol is sourced from PubChem (CID 143019275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).