2-cyclopentylsulfanyl-4-methoxyaniline

C12H17NOS — CID 79518058

IUPAC2-cyclopentylsulfanyl-4-methoxyaniline
SMILESCOc1ccc(N)c(SC2CCCC2)c1
InChIInChI=1S/C12H17NOS/c1-14-9-6-7-11(13)12(8-9)15-10-4-2-3-5-10/h6-8,10H,2-5,13H2,1H3
InChIKeyQMVUZUPHMRTWIT-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.31
Rot. Bonds3

About 2-cyclopentylsulfanyl-4-methoxyaniline

2-cyclopentylsulfanyl-4-methoxyaniline (PubChem CID 79518058) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-methoxyaniline.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-methoxyaniline
PubChem CID79518058
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-cyclopentylsulfanyl-4-methoxyaniline
SMILESCOc1ccc(N)c(SC2CCCC2)c1
InChIInChI=1S/C12H17NOS/c1-14-9-6-7-11(13)12(8-9)15-10-4-2-3-5-10/h6-8,10H,2-5,13H2,1H3
InChIKeyQMVUZUPHMRTWIT-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
2-cyclohexylsulfanyl-4-ethoxyaniline
CID 79526853
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
CID 79518188
2-cyclohexylsulfanyl-4-methoxybenzenecarboximidamide
CID 81302879
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
CID 79518893
1-cyclohexylsulfanyl-4-methoxybenzene
CID 13011159
3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 79518822
4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
CID 117034504
2-(2-aminocyclopentyl)sulfanyl-4-ethoxyaniline
CID 80662520
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
2-(2-amino-5-methoxyphenyl)sulfanyl-N-cyclopropylpropanamide
CID 79518105

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-methoxyaniline?
The IUPAC name of 2-cyclopentylsulfanyl-4-methoxyaniline (CID 79518058) is 2-cyclopentylsulfanyl-4-methoxyaniline.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-methoxyaniline?
The canonical SMILES for 2-cyclopentylsulfanyl-4-methoxyaniline is COc1ccc(N)c(SC2CCCC2)c1.
What is the InChIKey of 2-cyclopentylsulfanyl-4-methoxyaniline?
The InChIKey is QMVUZUPHMRTWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-14-9-6-7-11(13)12(8-9)15-10-4-2-3-5-10/h6-8,10H,2-5,13H2,1H3.
What are the key properties of 2-cyclopentylsulfanyl-4-methoxyaniline?
2-cyclopentylsulfanyl-4-methoxyaniline has a molecular weight of 223.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-methoxyaniline is sourced from PubChem (CID 79518058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).