N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline

C13H19NS — CID 95376135

IUPACN-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
SMILESCSc1cccc(N[C@H]2CC[C@@H](C)C2)c1
InChIInChI=1S/C13H19NS/c1-10-6-7-12(8-10)14-11-4-3-5-13(9-11)15-2/h3-5,9-10,12,14H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyCURAEIOLEPTSQD-PWSUYJOCSA-N
MW221.37 g/mol
LogP4.01
Rot. Bonds3

About N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline

N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline (PubChem CID 95376135) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
PubChem CID95376135
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
SMILESCSc1cccc(N[C@H]2CC[C@@H](C)C2)c1
InChIInChI=1S/C13H19NS/c1-10-6-7-12(8-10)14-11-4-3-5-13(9-11)15-2/h3-5,9-10,12,14H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyCURAEIOLEPTSQD-PWSUYJOCSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[(1R,3R)-3-methylcyclopentyl]aniline
CID 95376117
1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
CID 80559355
N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
CID 28533619
N-(2-methylcyclohexyl)-3-methylsulfanylaniline
CID 43105027
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
CID 112561869
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
2-(3-methylsulfanylanilino)cyclopentan-1-ol
CID 60886676
trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
CID 102730841
4-(3-methylsulfanylanilino)piperidine-1-carboxamide
CID 43757325
N-(3,4-dimethylcyclohexyl)-3-fluoroaniline
CID 64731978
N-(3-methylcyclopentyl)-4-(methylsulfanylmethyl)aniline
CID 115744190

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline (CID 95376135) is N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline is CSc1cccc(N[C@H]2CC[C@@H](C)C2)c1.
What is the InChIKey of N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline?
The InChIKey is CURAEIOLEPTSQD-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-6-7-12(8-10)14-11-4-3-5-13(9-11)15-2/h3-5,9-10,12,14H,6-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline?
N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline has a molecular weight of 221.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline is sourced from PubChem (CID 95376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).