6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene

C12H11ClOS — CID 70341259

IUPAC6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene
SMILESCc1cc2ccc(Cl)cc2cc1CSO
InChIInChI=1S/C12H11ClOS/c1-8-4-9-2-3-12(13)6-10(9)5-11(8)7-15-14/h2-6,14H,7H2,1H3
InChIKeyINYZLMYCKBZVKB-UHFFFAOYSA-N
MW238.74 g/mol
LogP4.51
Rot. Bonds2

About 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene

6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene (PubChem CID 70341259) has the molecular formula C12H11ClOS and a molecular weight of 238.74 g/mol. Its IUPAC name is 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene.

Molecular Properties

Compound Name6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene
PubChem CID70341259
Molecular FormulaC12H11ClOS
Molecular Weight238.74 g/mol
Exact Mass238.02
IUPAC Name6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene
SMILESCc1cc2ccc(Cl)cc2cc1CSO
InChIInChI=1S/C12H11ClOS/c1-8-4-9-2-3-12(13)6-10(9)5-11(8)7-15-14/h2-6,14H,7H2,1H3
InChIKeyINYZLMYCKBZVKB-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene?
The IUPAC name of 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene (CID 70341259) is 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene.
What is the SMILES notation for 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene?
The canonical SMILES for 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene is Cc1cc2ccc(Cl)cc2cc1CSO.
What is the InChIKey of 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene?
The InChIKey is INYZLMYCKBZVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS/c1-8-4-9-2-3-12(13)6-10(9)5-11(8)7-15-14/h2-6,14H,7H2,1H3.
What are the key properties of 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene?
6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene has a molecular weight of 238.74 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxysulfanylmethyl)-2-methylnaphthalene is sourced from PubChem (CID 70341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).