[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

C12H14O2S — CID 170177717

IUPAC[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2C[C@H]1S
InChIInChI=1S/C12H14O2S/c1-8(13)14-11-6-9-4-2-3-5-10(9)7-12(11)15/h2-5,11-12,15H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyGVCYRKUUYPSKED-VXGBXAGGSA-N
MW222.31 g/mol
LogP2.02
Rot. Bonds1

About [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (PubChem CID 170177717) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
PubChem CID170177717
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2C[C@H]1S
InChIInChI=1S/C12H14O2S/c1-8(13)14-11-6-9-4-2-3-5-10(9)7-12(11)15/h2-5,11-12,15H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyGVCYRKUUYPSKED-VXGBXAGGSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate 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

2-Acetoxytetralin
CID 250095
[(1Z)-1-ethylidene-3,4-dihydro-2H-naphthalen-2-yl] acetate
CID 10889305
(1,1-difluoro-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 139844662
1,2,3,4-Tetrahydronaphthalen-2-yl butanoate
CID 250122
3-(Acetyloxy)-1,2,3,4-tetrahydro-2-naphthalenyl acetate
CID 11834765
trans-Tetralin-2,3-diol, diacetate
CID 6427282
(1-Methyl-1,2,3,4-tetrahydronaphthalen-2-yl) acetate
CID 250115
1,2,3,4-Tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate
CID 21304457
1,2,3,4-Tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 54252601
(8-Methyl-1,2,3,4-tetrahydronaphthalen-2-yl) acetate
CID 58777897
1,2,3,4-Tetrahydronaphthalen-2-yl 2-methylpropanoate
CID 118055372
1,2,3,4-Tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
CID 126760691

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (CID 170177717) is [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is CC(=O)O[C@@H]1Cc2ccccc2C[C@H]1S.
What is the InChIKey of [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is GVCYRKUUYPSKED-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8(13)14-11-6-9-4-2-3-5-10(9)7-12(11)15/h2-5,11-12,15H,6-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 222.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 170177717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).