1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine

C18H27NS — CID 142086597

IUPAC1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SNC(C)C2C/C=C\CC(C)CC2)cc1
InChIInChI=1S/C18H27NS/c1-14-6-4-5-7-17(11-8-14)16(3)19-20-18-12-9-15(2)10-13-18/h4-5,9-10,12-14,16-17,19H,6-8,11H2,1-3H3/b5-4-
InChIKeyKTQUVKRZTZJZAC-PLNGDYQASA-N
MW289.49 g/mol
LogP5.36
Rot. Bonds4

About 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine

1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine (PubChem CID 142086597) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine
PubChem CID142086597
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SNC(C)C2C/C=C\CC(C)CC2)cc1
InChIInChI=1S/C18H27NS/c1-14-6-4-5-7-17(11-8-14)16(3)19-20-18-12-9-15(2)10-13-18/h4-5,9-10,12-14,16-17,19H,6-8,11H2,1-3H3/b5-4-
InChIKeyKTQUVKRZTZJZAC-PLNGDYQASA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine (CID 142086597) is 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine is Cc1ccc(SNC(C)C2C/C=C\CC(C)CC2)cc1.
What is the InChIKey of 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine?
The InChIKey is KTQUVKRZTZJZAC-PLNGDYQASA-N. The full InChI is InChI=1S/C18H27NS/c1-14-6-4-5-7-17(11-8-14)16(3)19-20-18-12-9-15(2)10-13-18/h4-5,9-10,12-14,16-17,19H,6-8,11H2,1-3H3/b5-4-.
What are the key properties of 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine?
1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine has a molecular weight of 289.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-6-methylcyclooct-3-en-1-yl]-N-(4-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 142086597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).