S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate

C15H16OS3 — CID 10804769

IUPACS-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate
SMILESCSC(=O)C(SC)(SC)c1ccc2ccccc2c1
InChIInChI=1S/C15H16OS3/c1-17-14(16)15(18-2,19-3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3
InChIKeyIODBNTMULUDAGS-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.61
Rot. Bonds4

About S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate

S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate (PubChem CID 10804769) has the molecular formula C15H16OS3 and a molecular weight of 308.49 g/mol. Its IUPAC name is S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate.

Molecular Properties

Compound NameS-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate
PubChem CID10804769
Molecular FormulaC15H16OS3
Molecular Weight308.49 g/mol
Exact Mass308.04
IUPAC NameS-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate
SMILESCSC(=O)C(SC)(SC)c1ccc2ccccc2c1
InChIInChI=1S/C15H16OS3/c1-17-14(16)15(18-2,19-3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3
InChIKeyIODBNTMULUDAGS-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate
CID 10637130
(2R)-2-hydroxy-2-naphthalen-2-ylpropanal
CID 122375981
trinaphthalen-2-ylmethanol
CID 10573628
2,2-difluoro-2-naphthalen-2-yl-N-phenylacetamide
CID 102584722
2-(trinaphthalen-2-ylmethyl)naphthalene
CID 101401266
2-fluoro-2-naphthalen-2-ylpropanamide
CID 91088349
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
1,1,4,4-tetranaphthalen-2-ylbutane-1,2,3,4-tetrol
CID 23002857
2-(dimethylamino)-2-naphthalen-2-ylpropanoic acid
CID 43803122
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
2,2-difluoro-3-hydroxy-3-naphthalen-2-ylbutanoic acid
CID 62398445

Frequently Asked Questions

What is the IUPAC name of S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate?
The IUPAC name of S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate (CID 10804769) is S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate.
What is the SMILES notation for S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate?
The canonical SMILES for S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate is CSC(=O)C(SC)(SC)c1ccc2ccccc2c1.
What is the InChIKey of S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate?
The InChIKey is IODBNTMULUDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS3/c1-17-14(16)15(18-2,19-3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3.
What are the key properties of S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate?
S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate has a molecular weight of 308.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethanethioate is sourced from PubChem (CID 10804769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).