(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol

C12H13N3OS2 — CID 176892201

IUPAC(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1nnc(S[C@H]2Cc3ccccc3C[C@H]2O)s1
InChIInChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-10-6-8-4-2-1-3-7(8)5-9(10)16/h1-4,9-10,16H,5-6H2,(H2,13,14)/t9-,10+/m1/s1
InChIKeyGZONTICPGSZRKQ-ZJUUUORDSA-N
MW279.39 g/mol
LogP1.74
Rot. Bonds2

About (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol

(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 176892201) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID176892201
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1nnc(S[C@H]2Cc3ccccc3C[C@H]2O)s1
InChIInChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-10-6-8-4-2-1-3-7(8)5-9(10)16/h1-4,9-10,16H,5-6H2,(H2,13,14)/t9-,10+/m1/s1
InChIKeyGZONTICPGSZRKQ-ZJUUUORDSA-N
XLogP1.74
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 176892201) is (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol is Nc1nnc(S[C@H]2Cc3ccccc3C[C@H]2O)s1.
What is the InChIKey of (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is GZONTICPGSZRKQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-10-6-8-4-2-1-3-7(8)5-9(10)16/h1-4,9-10,16H,5-6H2,(H2,13,14)/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
(2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 279.39 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 176892201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).