(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol

C12H15NO2S — CID 124639411

IUPAC(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol
SMILESO[C@@H](S)NC[C@]1(O)CC=Cc2ccccc21
InChIInChI=1S/C12H15NO2S/c14-11(16)13-8-12(15)7-3-5-9-4-1-2-6-10(9)12/h1-6,11,13-16H,7-8H2/t11-,12+/m0/s1
InChIKeySMVCHGXNDSHKIB-NWDGAFQWSA-N
MW237.32 g/mol
LogP1.09
Rot. Bonds3

About (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol

(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol (PubChem CID 124639411) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol
PubChem CID124639411
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol
SMILESO[C@@H](S)NC[C@]1(O)CC=Cc2ccccc21
InChIInChI=1S/C12H15NO2S/c14-11(16)13-8-12(15)7-3-5-9-4-1-2-6-10(9)12/h1-6,11,13-16H,7-8H2/t11-,12+/m0/s1
InChIKeySMVCHGXNDSHKIB-NWDGAFQWSA-N
XLogP1.09
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol?
The IUPAC name of (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol (CID 124639411) is (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol.
What is the SMILES notation for (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol?
The canonical SMILES for (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol is O[C@@H](S)NC[C@]1(O)CC=Cc2ccccc21.
What is the InChIKey of (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol?
The InChIKey is SMVCHGXNDSHKIB-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11(16)13-8-12(15)7-3-5-9-4-1-2-6-10(9)12/h1-6,11,13-16H,7-8H2/t11-,12+/m0/s1.
What are the key properties of (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol?
(1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol has a molecular weight of 237.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[[(S)-hydroxy(sulfanyl)methyl]amino]methyl]-2H-naphthalen-1-ol is sourced from PubChem (CID 124639411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).