(2S)-2-benzylsulfanyl-N-tert-butylpropanamide

C14H21NOS — CID 846877

IUPAC(2S)-2-benzylsulfanyl-N-tert-butylpropanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H21NOS/c1-11(13(16)15-14(2,3)4)17-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWAURZRMCCWVNNX-NSHDSACASA-N
MW251.40 g/mol
LogP3.22
Rot. Bonds4

About (2S)-2-benzylsulfanyl-N-tert-butylpropanamide

(2S)-2-benzylsulfanyl-N-tert-butylpropanamide (PubChem CID 846877) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-tert-butylpropanamide
PubChem CID846877
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-benzylsulfanyl-N-tert-butylpropanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H21NOS/c1-11(13(16)15-14(2,3)4)17-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWAURZRMCCWVNNX-NSHDSACASA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-benzylsulfanyl-N-tert-butylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-tert-butylpropanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-tert-butylpropanamide (CID 846877) is (2S)-2-benzylsulfanyl-N-tert-butylpropanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-tert-butylpropanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-tert-butylpropanamide is C[C@H](SCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-tert-butylpropanamide?
The InChIKey is WAURZRMCCWVNNX-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(13(16)15-14(2,3)4)17-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-tert-butylpropanamide?
(2S)-2-benzylsulfanyl-N-tert-butylpropanamide has a molecular weight of 251.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-tert-butylpropanamide is sourced from PubChem (CID 846877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).