(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine

C8H15NS — CID 143502245

IUPAC(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine
SMILESC=C/C(=C\SCCC)CN
InChIInChI=1S/C8H15NS/c1-3-5-10-7-8(4-2)6-9/h4,7H,2-3,5-6,9H2,1H3/b8-7+
InChIKeyOJMPTUVVELAJND-BQYQJAHWSA-N
MW157.28 g/mol
LogP2.16
Rot. Bonds5

About (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine

(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine (PubChem CID 143502245) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine.

Molecular Properties

Compound Name(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine
PubChem CID143502245
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine
SMILESC=C/C(=C\SCCC)CN
InChIInChI=1S/C8H15NS/c1-3-5-10-7-8(4-2)6-9/h4,7H,2-3,5-6,9H2,1H3/b8-7+
InChIKeyOJMPTUVVELAJND-BQYQJAHWSA-N
XLogP2.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-thiopyran-4-ylmethanamine
CID 69651053
(3S)-4-methylidene-1-methylsulfanylhex-5-en-3-amine
CID 87415061
2-Methylidene-1-methylsulfanylhexa-3,5-dien-1-amine
CID 91267962
(Z)-2-methylidene-5-methylsulfanylpent-3-en-1-amine
CID 118889346
(2E)-2-(ethylsulfanylmethyl)penta-2,4-dien-1-amine
CID 130412225
3-Methyl-1-prop-2-enylsulfanylbut-3-en-2-amine
CID 132134297
(3Z,5Z)-6-ethylsulfanyl-2-methylidenehexa-3,5-dien-1-amine
CID 134341037
(Z)-2-methylidene-4-methylsulfanylbut-3-en-1-amine
CID 135231412
(1E)-2-methyl-3-propan-2-ylsulfanylbuta-1,3-dien-1-amine
CID 139572392
2-(2H-thiet-2-yl)prop-2-en-1-amine
CID 139802160
(1E)-2-(aminomethyl)buta-1,3-diene-1-thiol;2-methylpropane
CID 143076641
(2E)-2-(methylsulfanylmethylidene)but-3-en-1-amine
CID 143273442

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine?
The IUPAC name of (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine (CID 143502245) is (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine.
What is the SMILES notation for (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine?
The canonical SMILES for (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine is C=C/C(=C\SCCC)CN.
What is the InChIKey of (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine?
The InChIKey is OJMPTUVVELAJND-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15NS/c1-3-5-10-7-8(4-2)6-9/h4,7H,2-3,5-6,9H2,1H3/b8-7+.
What are the key properties of (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine?
(2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine has a molecular weight of 157.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(propylsulfanylmethylidene)but-3-en-1-amine is sourced from PubChem (CID 143502245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).