2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane

C15H34INS — CID 142306559

IUPAC2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane
SMILESCCC.CCCCI.CSNCCC1CCCC1
InChIInChI=1S/C8H17NS.C4H9I.C3H8/c1-10-9-7-6-8-4-2-3-5-8;1-2-3-4-5;1-3-2/h8-9H,2-7H2,1H3;2-4H2,1H3;3H2,1-2H3
InChIKeySBGZXKGPUWMPSK-UHFFFAOYSA-N
MW387.42 g/mol
LogP6.07
Rot. Bonds6

About 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane

2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane (PubChem CID 142306559) has the molecular formula C15H34INS and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane.

Molecular Properties

Compound Name2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane
PubChem CID142306559
Molecular FormulaC15H34INS
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane
SMILESCCC.CCCCI.CSNCCC1CCCC1
InChIInChI=1S/C8H17NS.C4H9I.C3H8/c1-10-9-7-6-8-4-2-3-5-8;1-2-3-4-5;1-3-2/h8-9H,2-7H2,1H3;2-4H2,1H3;3H2,1-2H3
InChIKeySBGZXKGPUWMPSK-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane?
The IUPAC name of 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane (CID 142306559) is 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane.
What is the SMILES notation for 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane?
The canonical SMILES for 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane is CCC.CCCCI.CSNCCC1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane?
The InChIKey is SBGZXKGPUWMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.C4H9I.C3H8/c1-10-9-7-6-8-4-2-3-5-8;1-2-3-4-5;1-3-2/h8-9H,2-7H2,1H3;2-4H2,1H3;3H2,1-2H3.
What are the key properties of 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane?
2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane has a molecular weight of 387.42 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-methylsulfanylethanamine;1-iodobutane;propane is sourced from PubChem (CID 142306559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).