2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine

C20H37NS — CID 155417462

IUPAC2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine
SMILESC=C(C)CC(/C=C/CCSC(=C)C(N)C(C)C)CC(C)(C)C
InChIInChI=1S/C20H37NS/c1-15(2)13-18(14-20(6,7)8)11-9-10-12-22-17(5)19(21)16(3)4/h9,11,16,18-19H,1,5,10,12-14,21H2,2-4,6-8H3/b11-9+
InChIKeyBVMAPHFHDKIHSB-PKNBQFBNSA-N
MW323.59 g/mol
LogP6.18
Rot. Bonds10

About 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine

2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine (PubChem CID 155417462) has the molecular formula C20H37NS and a molecular weight of 323.59 g/mol. Its IUPAC name is 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine.

Molecular Properties

Compound Name2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine
PubChem CID155417462
Molecular FormulaC20H37NS
Molecular Weight323.59 g/mol
Exact Mass323.26
IUPAC Name2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine
SMILESC=C(C)CC(/C=C/CCSC(=C)C(N)C(C)C)CC(C)(C)C
InChIInChI=1S/C20H37NS/c1-15(2)13-18(14-20(6,7)8)11-9-10-12-22-17(5)19(21)16(3)4/h9,11,16,18-19H,1,5,10,12-14,21H2,2-4,6-8H3/b11-9+
InChIKeyBVMAPHFHDKIHSB-PKNBQFBNSA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.59
LogP ≤ 56.18
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 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine?
The IUPAC name of 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine (CID 155417462) is 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine.
What is the SMILES notation for 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine?
The canonical SMILES for 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine is C=C(C)CC(/C=C/CCSC(=C)C(N)C(C)C)CC(C)(C)C.
What is the InChIKey of 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine?
The InChIKey is BVMAPHFHDKIHSB-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H37NS/c1-15(2)13-18(14-20(6,7)8)11-9-10-12-22-17(5)19(21)16(3)4/h9,11,16,18-19H,1,5,10,12-14,21H2,2-4,6-8H3/b11-9+.
What are the key properties of 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine?
2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine has a molecular weight of 323.59 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine is sourced from PubChem (CID 155417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).