2-(3-methylbut-2-en-2-ylimino)ethanethiol

C7H13NS — CID 155484552

IUPAC2-(3-methylbut-2-en-2-ylimino)ethanethiol
SMILESCC(C)=C(C)/N=C/CS
InChIInChI=1S/C7H13NS/c1-6(2)7(3)8-4-5-9/h4,9H,5H2,1-3H3/b8-4+
InChIKeyBJSGQDLWBKCOEO-XBXARRHUSA-N
MW143.25 g/mol
LogP2.30
Rot. Bonds2

About 2-(3-methylbut-2-en-2-ylimino)ethanethiol

2-(3-methylbut-2-en-2-ylimino)ethanethiol (PubChem CID 155484552) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-(3-methylbut-2-en-2-ylimino)ethanethiol.

Molecular Properties

Compound Name2-(3-methylbut-2-en-2-ylimino)ethanethiol
PubChem CID155484552
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-(3-methylbut-2-en-2-ylimino)ethanethiol
SMILESCC(C)=C(C)/N=C/CS
InChIInChI=1S/C7H13NS/c1-6(2)7(3)8-4-5-9/h4,9H,5H2,1-3H3/b8-4+
InChIKeyBJSGQDLWBKCOEO-XBXARRHUSA-N
XLogP2.30
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-dimethyl-3-(propylideneamino)but-2-en-2-amine
CID 122697757
(Z)-2-(propylideneamino)prop-1-ene-1-thiol
CID 170975270
N-[5-ethyl-6-(propylideneamino)hept-5-enyl]hydroxylamine
CID 91360662
N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 147192367
1,3-di(propylidene)guanidine
CID 174857851
(Z)-4-aminobut-2-ene-2-thiol
CID 143658490
CID 59431999
CID 59431999
2-methyl-3-nitrosobut-2-ene
CID 146824322
N'-(methylamino)-N-propylideneethanimidamide
CID 166794692
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
ethane;N-(3-methylbut-2-en-2-yl)propan-2-imine
CID 143677129
(1Z)-2-(2-hydroxyethylideneamino)-4-methylpenta-1,3-dien-1-ol
CID 142099505

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-en-2-ylimino)ethanethiol?
The IUPAC name of 2-(3-methylbut-2-en-2-ylimino)ethanethiol (CID 155484552) is 2-(3-methylbut-2-en-2-ylimino)ethanethiol.
What is the SMILES notation for 2-(3-methylbut-2-en-2-ylimino)ethanethiol?
The canonical SMILES for 2-(3-methylbut-2-en-2-ylimino)ethanethiol is CC(C)=C(C)/N=C/CS.
What is the InChIKey of 2-(3-methylbut-2-en-2-ylimino)ethanethiol?
The InChIKey is BJSGQDLWBKCOEO-XBXARRHUSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)7(3)8-4-5-9/h4,9H,5H2,1-3H3/b8-4+.
What are the key properties of 2-(3-methylbut-2-en-2-ylimino)ethanethiol?
2-(3-methylbut-2-en-2-ylimino)ethanethiol has a molecular weight of 143.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-en-2-ylimino)ethanethiol is sourced from PubChem (CID 155484552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).