2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine

C18H29NS — CID 104755455

IUPAC2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
SMILESCNC(CSc1ccc(C(C)(C)C)cc1)C1CCCC1
InChIInChI=1S/C18H29NS/c1-18(2,3)15-9-11-16(12-10-15)20-13-17(19-4)14-7-5-6-8-14/h9-12,14,17,19H,5-8,13H2,1-4H3
InChIKeyODMPFLXNBFLVKP-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.85
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine

2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine (PubChem CID 104755455) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
PubChem CID104755455
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
SMILESCNC(CSc1ccc(C(C)(C)C)cc1)C1CCCC1
InChIInChI=1S/C18H29NS/c1-18(2,3)15-9-11-16(12-10-15)20-13-17(19-4)14-7-5-6-8-14/h9-12,14,17,19H,5-8,13H2,1-4H3
InChIKeyODMPFLXNBFLVKP-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine (CID 104755455) is 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine is CNC(CSc1ccc(C(C)(C)C)cc1)C1CCCC1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine?
The InChIKey is ODMPFLXNBFLVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-18(2,3)15-9-11-16(12-10-15)20-13-17(19-4)14-7-5-6-8-14/h9-12,14,17,19H,5-8,13H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine?
2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine has a molecular weight of 291.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine is sourced from PubChem (CID 104755455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).