(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine

C12H25NS — CID 134211961

IUPAC(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine
SMILESCC(C)CC/C=C/CSCC[C@@H](C)N
InChIInChI=1S/C12H25NS/c1-11(2)7-5-4-6-9-14-10-8-12(3)13/h4,6,11-12H,5,7-10,13H2,1-3H3/b6-4+/t12-/m1/s1
InChIKeyBIXPYAVJQNKWLV-FVOPLDGLSA-N
MW215.41 g/mol
LogP3.45
Rot. Bonds8

About (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine

(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine (PubChem CID 134211961) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine
PubChem CID134211961
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine
SMILESCC(C)CC/C=C/CSCC[C@@H](C)N
InChIInChI=1S/C12H25NS/c1-11(2)7-5-4-6-9-14-10-8-12(3)13/h4,6,11-12H,5,7-10,13H2,1-3H3/b6-4+/t12-/m1/s1
InChIKeyBIXPYAVJQNKWLV-FVOPLDGLSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine?
The IUPAC name of (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine (CID 134211961) is (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine is CC(C)CC/C=C/CSCC[C@@H](C)N.
What is the InChIKey of (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine?
The InChIKey is BIXPYAVJQNKWLV-FVOPLDGLSA-N. The full InChI is InChI=1S/C12H25NS/c1-11(2)7-5-4-6-9-14-10-8-12(3)13/h4,6,11-12H,5,7-10,13H2,1-3H3/b6-4+/t12-/m1/s1.
What are the key properties of (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine?
(2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine has a molecular weight of 215.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-6-methylhept-2-enyl]sulfanylbutan-2-amine is sourced from PubChem (CID 134211961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).