(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine

C16H25NO2S2 — CID 99853737

IUPAC(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccccc1C[C@H](C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO2S2/c1-13(11-15-5-3-4-6-16(15)20-2)17-12-14-7-9-21(18,19)10-8-14/h3-6,13-14,17H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyQBMSJLTWGJNNFV-ZDUSSCGKSA-N
MW327.51 g/mol
LogP2.75
Rot. Bonds6

About (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine

(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine (PubChem CID 99853737) has the molecular formula C16H25NO2S2 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
PubChem CID99853737
Molecular FormulaC16H25NO2S2
Molecular Weight327.51 g/mol
Exact Mass327.13
IUPAC Name(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccccc1C[C@H](C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO2S2/c1-13(11-15-5-3-4-6-16(15)20-2)17-12-14-7-9-21(18,19)10-8-14/h3-6,13-14,17H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyQBMSJLTWGJNNFV-ZDUSSCGKSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 115607332
1-(2-chlorophenyl)-N-(cyclopropylmethyl)propan-2-amine
CID 43677533
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
CID 97103634
1-(2-fluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]propan-2-amine
CID 114829632
N-(cyclohex-3-en-1-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 113226908
N-(cyclopentylmethyl)-1-phenylpropan-2-amine
CID 63012592
methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate
CID 99853618
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
N-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyphenyl)propan-2-amine
CID 60936319
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 71916218
3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]cyclohexan-1-ol
CID 102612821

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine (CID 99853737) is (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine is CSc1ccccc1C[C@H](C)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine?
The InChIKey is QBMSJLTWGJNNFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO2S2/c1-13(11-15-5-3-4-6-16(15)20-2)17-12-14-7-9-21(18,19)10-8-14/h3-6,13-14,17H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine?
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine has a molecular weight of 327.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 99853737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).