1-methyl-4-(trioxidanylsulfanyl)naphthalene

C11H10O3S — CID 20704922

IUPAC1-methyl-4-(trioxidanylsulfanyl)naphthalene
SMILESCc1ccc(SOOO)c2ccccc12
InChIInChI=1S/C11H10O3S/c1-8-6-7-11(15-14-13-12)10-5-3-2-4-9(8)10/h2-7,12H,1H3
InChIKeyYALDZFBKZQRNAP-UHFFFAOYSA-N
MW222.27 g/mol
LogP3.58
Rot. Bonds3

About 1-methyl-4-(trioxidanylsulfanyl)naphthalene

1-methyl-4-(trioxidanylsulfanyl)naphthalene (PubChem CID 20704922) has the molecular formula C11H10O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-methyl-4-(trioxidanylsulfanyl)naphthalene.

Molecular Properties

Compound Name1-methyl-4-(trioxidanylsulfanyl)naphthalene
PubChem CID20704922
Molecular FormulaC11H10O3S
Molecular Weight222.27 g/mol
Exact Mass222.04
IUPAC Name1-methyl-4-(trioxidanylsulfanyl)naphthalene
SMILESCc1ccc(SOOO)c2ccccc12
InChIInChI=1S/C11H10O3S/c1-8-6-7-11(15-14-13-12)10-5-3-2-4-9(8)10/h2-7,12H,1H3
InChIKeyYALDZFBKZQRNAP-UHFFFAOYSA-N
XLogP3.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2,4-dimethyl-5-(trioxidanylsulfanyl)phenyl]diazenyl]-4-methylnaphthalen-1-ol
CID 135854865
(1S,2R)-1-amino-1-(4-methylnaphthalen-1-yl)propan-2-ol
CID 171269449
N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
CID 20688404
1-(difluoromethyl)-4-methylnaphthalene
CID 53408199
9,10-dimethylanthracene;1,4-dimethylnaphthalene;methane
CID 160811650
8-(trioxidanylsulfanyl)naphthalen-2-ol
CID 58883609
1,5-dimethylnaphthalene
CID 162159355
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one
CID 20654920
3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
CID 20688587
3-(4-methylnaphthalen-1-yl)oxypropan-1-ol
CID 15349996
2-(4-methylnaphthalen-1-yl)phenol
CID 53405208

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trioxidanylsulfanyl)naphthalene?
The IUPAC name of 1-methyl-4-(trioxidanylsulfanyl)naphthalene (CID 20704922) is 1-methyl-4-(trioxidanylsulfanyl)naphthalene.
What is the SMILES notation for 1-methyl-4-(trioxidanylsulfanyl)naphthalene?
The canonical SMILES for 1-methyl-4-(trioxidanylsulfanyl)naphthalene is Cc1ccc(SOOO)c2ccccc12.
What is the InChIKey of 1-methyl-4-(trioxidanylsulfanyl)naphthalene?
The InChIKey is YALDZFBKZQRNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-8-6-7-11(15-14-13-12)10-5-3-2-4-9(8)10/h2-7,12H,1H3.
What are the key properties of 1-methyl-4-(trioxidanylsulfanyl)naphthalene?
1-methyl-4-(trioxidanylsulfanyl)naphthalene has a molecular weight of 222.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trioxidanylsulfanyl)naphthalene is sourced from PubChem (CID 20704922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).