S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate

C12H15NOS — CID 123532443

IUPACS-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate
SMILESCSC(=O)c1ccc2c(c1)CCCC2N
InChIInChI=1S/C12H15NOS/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7,11H,2-4,13H2,1H3
InChIKeyQHDIJJCNRQYJKF-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.53
Rot. Bonds1

About S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate

S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate (PubChem CID 123532443) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate.

Molecular Properties

Compound NameS-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate
PubChem CID123532443
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameS-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate
SMILESCSC(=O)c1ccc2c(c1)CCCC2N
InChIInChI=1S/C12H15NOS/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7,11H,2-4,13H2,1H3
InChIKeyQHDIJJCNRQYJKF-UHFFFAOYSA-N
XLogP2.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate?
The IUPAC name of S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate (CID 123532443) is S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate.
What is the SMILES notation for S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate?
The canonical SMILES for S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate is CSC(=O)c1ccc2c(c1)CCCC2N.
What is the InChIKey of S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate?
The InChIKey is QHDIJJCNRQYJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7,11H,2-4,13H2,1H3.
What are the key properties of S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate?
S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate has a molecular weight of 221.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbothioate is sourced from PubChem (CID 123532443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).