4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline

C11H17NS — CID 51684097

IUPAC4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
SMILESCC[C@H](C)Sc1ccc(N)c(C)c1
InChIInChI=1S/C11H17NS/c1-4-9(3)13-10-5-6-11(12)8(2)7-10/h5-7,9H,4,12H2,1-3H3/t9-/m0/s1
InChIKeyBHQBZLMFLIYLKF-VIFPVBQESA-N
MW195.33 g/mol
LogP3.47
Rot. Bonds3

About 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline

4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline (PubChem CID 51684097) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
PubChem CID51684097
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
SMILESCC[C@H](C)Sc1ccc(N)c(C)c1
InChIInChI=1S/C11H17NS/c1-4-9(3)13-10-5-6-11(12)8(2)7-10/h5-7,9H,4,12H2,1-3H3/t9-/m0/s1
InChIKeyBHQBZLMFLIYLKF-VIFPVBQESA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline?
The IUPAC name of 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline (CID 51684097) is 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline.
What is the SMILES notation for 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline?
The canonical SMILES for 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline is CC[C@H](C)Sc1ccc(N)c(C)c1.
What is the InChIKey of 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline?
The InChIKey is BHQBZLMFLIYLKF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NS/c1-4-9(3)13-10-5-6-11(12)8(2)7-10/h5-7,9H,4,12H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline?
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline has a molecular weight of 195.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline is sourced from PubChem (CID 51684097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).