(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane

C9H19NS — CID 143076641

IUPAC(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane
SMILESC=C/C(=C\S)CN.CC(C)C
InChIInChI=1S/C5H9NS.C4H10/c1-2-5(3-6)4-7;1-4(2)3/h2,4,7H,1,3,6H2;4H,1-3H3/b5-4+;
InChIKeyPOMPDAVLZJAWIX-FXRZFVDSSA-N
MW173.32 g/mol
LogP2.61
Rot. Bonds2

About (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane

(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane (PubChem CID 143076641) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane.

Molecular Properties

Compound Name(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane
PubChem CID143076641
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane
SMILESC=C/C(=C\S)CN.CC(C)C
InChIInChI=1S/C5H9NS.C4H10/c1-2-5(3-6)4-7;1-4(2)3/h2,4,7H,1,3,6H2;4H,1-3H3/b5-4+;
InChIKeyPOMPDAVLZJAWIX-FXRZFVDSSA-N
XLogP2.61
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane?
The IUPAC name of (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane (CID 143076641) is (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane.
What is the SMILES notation for (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane?
The canonical SMILES for (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane is C=C/C(=C\S)CN.CC(C)C.
What is the InChIKey of (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane?
The InChIKey is POMPDAVLZJAWIX-FXRZFVDSSA-N. The full InChI is InChI=1S/C5H9NS.C4H10/c1-2-5(3-6)4-7;1-4(2)3/h2,4,7H,1,3,6H2;4H,1-3H3/b5-4+;.
What are the key properties of (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane?
(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane has a molecular weight of 173.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane is sourced from PubChem (CID 143076641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).