(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol

C7H13NOS — CID 153380694

IUPAC(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol
SMILESC=N/C(=C\S)C(C)(C)OC
InChIInChI=1S/C7H13NOS/c1-7(2,9-4)6(5-10)8-3/h5,10H,3H2,1-2,4H3/b6-5-
InChIKeyKBAURLRAOWPBDR-WAYWQWQTSA-N
MW159.25 g/mol
LogP1.88
Rot. Bonds3

About (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol

(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol (PubChem CID 153380694) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol
PubChem CID153380694
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol
SMILESC=N/C(=C\S)C(C)(C)OC
InChIInChI=1S/C7H13NOS/c1-7(2,9-4)6(5-10)8-3/h5,10H,3H2,1-2,4H3/b6-5-
InChIKeyKBAURLRAOWPBDR-WAYWQWQTSA-N
XLogP1.88
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol?
The IUPAC name of (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol (CID 153380694) is (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol.
What is the SMILES notation for (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol?
The canonical SMILES for (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol is C=N/C(=C\S)C(C)(C)OC.
What is the InChIKey of (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol?
The InChIKey is KBAURLRAOWPBDR-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(2,9-4)6(5-10)8-3/h5,10H,3H2,1-2,4H3/b6-5-.
What are the key properties of (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol?
(Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol has a molecular weight of 159.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-3-methyl-2-(methylideneamino)but-1-ene-1-thiol is sourced from PubChem (CID 153380694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).