(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium

C10H16NOS+ — CID 4115534

IUPAC(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium
SMILES[NH3+]C(CO)CSCc1ccccc1
InChIInChI=1S/C10H15NOS/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/p+1
InChIKeyAUOITUNWAPLMBM-UHFFFAOYSA-O
MW198.31 g/mol
LogP0.52
Rot. Bonds5

About (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium

(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium (PubChem CID 4115534) has the molecular formula C10H16NOS+ and a molecular weight of 198.31 g/mol. Its IUPAC name is (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium.

Molecular Properties

Compound Name(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium
PubChem CID4115534
Molecular FormulaC10H16NOS+
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium
SMILES[NH3+]C(CO)CSCc1ccccc1
InChIInChI=1S/C10H15NOS/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/p+1
InChIKeyAUOITUNWAPLMBM-UHFFFAOYSA-O
XLogP0.52
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
CID 134882341
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
CID 70483882
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
(2R)-2-amino-3-benzylsulfanylpropane-1-thiol
CID 121215749
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
1-(4-aminophenyl)-2-benzylsulfanylethanol
CID 62265593
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
1-benzylsulfanyl-3-phenylmethoxypropan-2-ol
CID 14948166
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium?
The IUPAC name of (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium (CID 4115534) is (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium.
What is the SMILES notation for (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium?
The canonical SMILES for (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium is [NH3+]C(CO)CSCc1ccccc1.
What is the InChIKey of (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium?
The InChIKey is AUOITUNWAPLMBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NOS/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/p+1.
What are the key properties of (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium?
(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium has a molecular weight of 198.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium is sourced from PubChem (CID 4115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).