6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine

C12H25NS — CID 138664888

IUPAC6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine
SMILESCC(C)/C=C/CSCCCCCCN
InChIInChI=1S/C12H25NS/c1-12(2)8-7-11-14-10-6-4-3-5-9-13/h7-8,12H,3-6,9-11,13H2,1-2H3/b8-7+
InChIKeyJNTCFZCIUZOYTI-BQYQJAHWSA-N
MW215.41 g/mol
LogP3.45
Rot. Bonds9

About 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine

6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine (PubChem CID 138664888) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine.

Molecular Properties

Compound Name6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine
PubChem CID138664888
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine
SMILESCC(C)/C=C/CSCCCCCCN
InChIInChI=1S/C12H25NS/c1-12(2)8-7-11-14-10-6-4-3-5-9-13/h7-8,12H,3-6,9-11,13H2,1-2H3/b8-7+
InChIKeyJNTCFZCIUZOYTI-BQYQJAHWSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine?
The IUPAC name of 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine (CID 138664888) is 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine.
What is the SMILES notation for 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine?
The canonical SMILES for 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine is CC(C)/C=C/CSCCCCCCN.
What is the InChIKey of 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine?
The InChIKey is JNTCFZCIUZOYTI-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H25NS/c1-12(2)8-7-11-14-10-6-4-3-5-9-13/h7-8,12H,3-6,9-11,13H2,1-2H3/b8-7+.
What are the key properties of 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine?
6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-methylpent-2-enyl]sulfanylhexan-1-amine is sourced from PubChem (CID 138664888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).