2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol

C8H13NS — CID 143546862

IUPAC2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
SMILESC=C/C(C)=C\C=N\CCS
InChIInChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/b8-4-,9-5+
InChIKeyGRSNLAGEHXKWSU-MVTUOISNSA-N
MW155.27 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol

2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol (PubChem CID 143546862) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
PubChem CID143546862
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
SMILESC=C/C(C)=C\C=N\CCS
InChIInChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/b8-4-,9-5+
InChIKeyGRSNLAGEHXKWSU-MVTUOISNSA-N
XLogP2.12
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.12
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'}

Analyze 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-N-ethyl-3-methylpenta-2,4-dien-1-imine
CID 89369833
2-(2-but-2-enylidenethiophen-3-ylidene)-N-methylethanimine
CID 123368043
(Z)-N-ethyl-2-methylidene-4-methylsulfanylbut-3-en-1-imine
CID 138728512
(2Z)-N-methyl-2-(2-methylidenethiophen-3-ylidene)ethanimine
CID 139297349
2-(2-Methylidenebut-3-enylideneamino)ethanethiol
CID 143019275
(2E,4Z)-N,5-dimethylhepta-2,4,6-trien-1-imine
CID 143444519
[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
CID 143546861
(2Z,4E)-N,4-dimethyl-5-methylsulfanylpenta-2,4-dien-1-imine
CID 143830040
(2Z)-N,3-dimethylpenta-2,4-dien-1-imine;sulfane
CID 145271242
(3E,5Z)-2-methyl-7-methyliminohepta-3,5-diene-2-thiol
CID 163705607
(2E)-N-ethyl-3-methylpenta-2,4-dien-1-imine
CID 163837862
N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine
CID 169202992

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol?
The IUPAC name of 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol (CID 143546862) is 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol.
What is the SMILES notation for 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol?
The canonical SMILES for 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol is C=C/C(C)=C\C=N\CCS.
What is the InChIKey of 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol?
The InChIKey is GRSNLAGEHXKWSU-MVTUOISNSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/b8-4-,9-5+.
What are the key properties of 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol?
2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol has a molecular weight of 155.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol is sourced from PubChem (CID 143546862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).