sodium naphthalene-1-carbothioate

C11H7NaOS — CID 134872711

IUPACsodium naphthalene-1-carbothioate
SMILESO=C([S-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C11H8OS.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);/q;+1/p-1
InChIKeyBVRYTSUOPZWBOP-UHFFFAOYSA-M
MW210.23 g/mol
LogP-0.47
Rot. Bonds1

About sodium naphthalene-1-carbothioate

sodium naphthalene-1-carbothioate (PubChem CID 134872711) has the molecular formula C11H7NaOS and a molecular weight of 210.23 g/mol. Its IUPAC name is sodium naphthalene-1-carbothioate.

Molecular Properties

Compound Namesodium naphthalene-1-carbothioate
PubChem CID134872711
Molecular FormulaC11H7NaOS
Molecular Weight210.23 g/mol
Exact Mass210.01
IUPAC Namesodium naphthalene-1-carbothioate
SMILESO=C([S-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C11H8OS.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);/q;+1/p-1
InChIKeyBVRYTSUOPZWBOP-UHFFFAOYSA-M
XLogP-0.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalene-1-carbonyl iodide
CID 87393513
CID 129133768
CID 129133768
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
bromo naphthalene-1-carboxylate
CID 68796403
lithium 2-bromo-1-naphthalen-1-ylethanone
CID 10015209
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of sodium naphthalene-1-carbothioate?
The IUPAC name of sodium naphthalene-1-carbothioate (CID 134872711) is sodium naphthalene-1-carbothioate.
What is the SMILES notation for sodium naphthalene-1-carbothioate?
The canonical SMILES for sodium naphthalene-1-carbothioate is O=C([S-])c1cccc2ccccc12.[Na+].
What is the InChIKey of sodium naphthalene-1-carbothioate?
The InChIKey is BVRYTSUOPZWBOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8OS.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);/q;+1/p-1.
What are the key properties of sodium naphthalene-1-carbothioate?
sodium naphthalene-1-carbothioate has a molecular weight of 210.23 g/mol, XLogP of -0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium naphthalene-1-carbothioate is sourced from PubChem (CID 134872711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).