(2-methylbuta-2,3-dienylamino)methanethiol

C6H11NS — CID 134316387

IUPAC(2-methylbuta-2,3-dienylamino)methanethiol
SMILESC=C=C(C)CNCS
InChIInChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h7-8H,1,4-5H2,2H3
InChIKeyADXGVAWXJVIXLI-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.19
Rot. Bonds3

About (2-methylbuta-2,3-dienylamino)methanethiol

(2-methylbuta-2,3-dienylamino)methanethiol (PubChem CID 134316387) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (2-methylbuta-2,3-dienylamino)methanethiol.

Molecular Properties

Compound Name(2-methylbuta-2,3-dienylamino)methanethiol
PubChem CID134316387
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(2-methylbuta-2,3-dienylamino)methanethiol
SMILESC=C=C(C)CNCS
InChIInChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h7-8H,1,4-5H2,2H3
InChIKeyADXGVAWXJVIXLI-UHFFFAOYSA-N
XLogP1.19
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylbuta-2,3-dienylamino)methanethiol?
The IUPAC name of (2-methylbuta-2,3-dienylamino)methanethiol (CID 134316387) is (2-methylbuta-2,3-dienylamino)methanethiol.
What is the SMILES notation for (2-methylbuta-2,3-dienylamino)methanethiol?
The canonical SMILES for (2-methylbuta-2,3-dienylamino)methanethiol is C=C=C(C)CNCS.
What is the InChIKey of (2-methylbuta-2,3-dienylamino)methanethiol?
The InChIKey is ADXGVAWXJVIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h7-8H,1,4-5H2,2H3.
What are the key properties of (2-methylbuta-2,3-dienylamino)methanethiol?
(2-methylbuta-2,3-dienylamino)methanethiol has a molecular weight of 129.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylbuta-2,3-dienylamino)methanethiol is sourced from PubChem (CID 134316387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).