(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine

C8H15NS — CID 139572392

IUPAC(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine
SMILESC=C(SC(C)C)/C(C)=C/N
InChIInChI=1S/C8H15NS/c1-6(2)10-8(4)7(3)5-9/h5-6H,4,9H2,1-3H3/b7-5+
InChIKeyPSBPYPOQPWBQDA-FNORWQNLSA-N
MW157.28 g/mol
LogP2.50
Rot. Bonds3

About (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine

(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine (PubChem CID 139572392) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine
PubChem CID139572392
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine
SMILESC=C(SC(C)C)/C(C)=C/N
InChIInChI=1S/C8H15NS/c1-6(2)10-8(4)7(3)5-9/h5-6H,4,9H2,1-3H3/b7-5+
InChIKeyPSBPYPOQPWBQDA-FNORWQNLSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-N-fluoro-2-(methylsulfanylmethyl)but-1-en-1-amine
CID 139419070
Thian-4-ylidenemethanamine
CID 68260959
(Z)-thiolan-3-ylidenemethanamine
CID 68260962
(E)-thiolan-3-ylidenemethanamine
CID 68319726
(E)-2-methyl-4-methylsulfanylbut-1-en-1-amine
CID 88936278
(Z)-2-methyl-3-methylsulfanylprop-1-en-1-amine
CID 117713142
(Z)-2-ethenylsulfanyl-3-methylbut-1-en-1-amine
CID 126514149
(Z)-2-butan-2-ylsulfanyl-3-methylbut-1-en-1-amine
CID 129207404
(Z)-2-ethenylsulfanyl-3,3-dimethylbut-1-en-1-amine
CID 134383468
(2-Methyl-3-methylsulfanylprop-1-enyl)azanium
CID 142046547
(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine
CID 143502245
(Z)-3-methyl-2-(3-methylbut-1-en-2-ylsulfanyl)but-1-en-1-amine
CID 146290168

Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine (CID 139572392) is (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine is C=C(SC(C)C)/C(C)=C/N.
What is the InChIKey of (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine?
The InChIKey is PSBPYPOQPWBQDA-FNORWQNLSA-N. The full InChI is InChI=1S/C8H15NS/c1-6(2)10-8(4)7(3)5-9/h5-6H,4,9H2,1-3H3/b7-5+.
What are the key properties of (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine?
(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine has a molecular weight of 157.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine is sourced from PubChem (CID 139572392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).