3,7-bis(methylsulfanyl)naphthalene-2,6-diol

C12H12O2S2 — CID 125484767

IUPAC3,7-bis(methylsulfanyl)naphthalene-2,6-diol
SMILESCSc1cc2cc(O)c(SC)cc2cc1O
InChIInChI=1S/C12H12O2S2/c1-15-11-5-7-4-10(14)12(16-2)6-8(7)3-9(11)13/h3-6,13-14H,1-2H3
InChIKeyTUYDVLSEIHKYEF-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.69
Rot. Bonds2

About 3,7-bis(methylsulfanyl)naphthalene-2,6-diol

3,7-bis(methylsulfanyl)naphthalene-2,6-diol (PubChem CID 125484767) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3,7-bis(methylsulfanyl)naphthalene-2,6-diol.

Molecular Properties

Compound Name3,7-bis(methylsulfanyl)naphthalene-2,6-diol
PubChem CID125484767
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Name3,7-bis(methylsulfanyl)naphthalene-2,6-diol
SMILESCSc1cc2cc(O)c(SC)cc2cc1O
InChIInChI=1S/C12H12O2S2/c1-15-11-5-7-4-10(14)12(16-2)6-8(7)3-9(11)13/h3-6,13-14H,1-2H3
InChIKeyTUYDVLSEIHKYEF-UHFFFAOYSA-N
XLogP3.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(methylsulfanyl)naphthalene-2,6-diol?
The IUPAC name of 3,7-bis(methylsulfanyl)naphthalene-2,6-diol (CID 125484767) is 3,7-bis(methylsulfanyl)naphthalene-2,6-diol.
What is the SMILES notation for 3,7-bis(methylsulfanyl)naphthalene-2,6-diol?
The canonical SMILES for 3,7-bis(methylsulfanyl)naphthalene-2,6-diol is CSc1cc2cc(O)c(SC)cc2cc1O.
What is the InChIKey of 3,7-bis(methylsulfanyl)naphthalene-2,6-diol?
The InChIKey is TUYDVLSEIHKYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S2/c1-15-11-5-7-4-10(14)12(16-2)6-8(7)3-9(11)13/h3-6,13-14H,1-2H3.
What are the key properties of 3,7-bis(methylsulfanyl)naphthalene-2,6-diol?
3,7-bis(methylsulfanyl)naphthalene-2,6-diol has a molecular weight of 252.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(methylsulfanyl)naphthalene-2,6-diol is sourced from PubChem (CID 125484767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).