N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline

C16H23NS — CID 55191581

IUPACN-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)C1CCCC1
InChIInChI=1S/C16H23NS/c1-3-12-18-16-11-7-6-10-15(16)17-13(2)14-8-4-5-9-14/h3,6-7,10-11,13-14,17H,1,4-5,8-9,12H2,2H3
InChIKeyBNPSTECVMXLIDM-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.96
Rot. Bonds6

About N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline

N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline (PubChem CID 55191581) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
PubChem CID55191581
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC NameN-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)C1CCCC1
InChIInChI=1S/C16H23NS/c1-3-12-18-16-11-7-6-10-15(16)17-13(2)14-8-4-5-9-14/h3,6-7,10-11,13-14,17H,1,4-5,8-9,12H2,2H3
InChIKeyBNPSTECVMXLIDM-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline (CID 55191581) is N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(C)C1CCCC1.
What is the InChIKey of N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline?
The InChIKey is BNPSTECVMXLIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-3-12-18-16-11-7-6-10-15(16)17-13(2)14-8-4-5-9-14/h3,6-7,10-11,13-14,17H,1,4-5,8-9,12H2,2H3.
What are the key properties of N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline?
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline has a molecular weight of 261.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 55191581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).