2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline

C16H19NS — CID 145149159

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C(\C=C)CSN1CCc2ccccc2C1
InChIInChI=1S/C16H19NS/c1-3-7-14(4-2)13-18-17-11-10-15-8-5-6-9-16(15)12-17/h3-9H,1-2,10-13H2/b14-7+
InChIKeyVXJNPBSYUSFFHS-VGOFMYFVSA-N
MW257.40 g/mol
LogP3.99
Rot. Bonds5

About 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline

2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 145149159) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID145149159
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C(\C=C)CSN1CCc2ccccc2C1
InChIInChI=1S/C16H19NS/c1-3-7-14(4-2)13-18-17-11-10-15-8-5-6-9-16(15)12-17/h3-9H,1-2,10-13H2/b14-7+
InChIKeyVXJNPBSYUSFFHS-VGOFMYFVSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline (CID 145149159) is 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline is C=C/C=C(\C=C)CSN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is VXJNPBSYUSFFHS-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H19NS/c1-3-7-14(4-2)13-18-17-11-10-15-8-5-6-9-16(15)12-17/h3-9H,1-2,10-13H2/b14-7+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline?
2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 257.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145149159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).