3,4-dihydronaphthalen-1-ylmethanesulfinate

C11H11O2S- — CID 174984520

IUPAC3,4-dihydronaphthalen-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCc2ccccc21
InChIInChI=1S/C11H12O2S/c12-14(13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,6-7H,3,5,8H2,(H,12,13)/p-1
InChIKeyYUZFEJWLDJWXTG-UHFFFAOYSA-M
MW207.27 g/mol
LogP1.90
Rot. Bonds2

About 3,4-dihydronaphthalen-1-ylmethanesulfinate

3,4-dihydronaphthalen-1-ylmethanesulfinate (PubChem CID 174984520) has the molecular formula C11H11O2S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,4-dihydronaphthalen-1-ylmethanesulfinate.

Molecular Properties

Compound Name3,4-dihydronaphthalen-1-ylmethanesulfinate
PubChem CID174984520
Molecular FormulaC11H11O2S-
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name3,4-dihydronaphthalen-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCc2ccccc21
InChIInChI=1S/C11H12O2S/c12-14(13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,6-7H,3,5,8H2,(H,12,13)/p-1
InChIKeyYUZFEJWLDJWXTG-UHFFFAOYSA-M
XLogP1.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-1,2-dihydronaphthalene
CID 70203270
3,4-dihydronaphthalen-1-ylmethanamine;ethane
CID 91513881
(2S)-1-(3,4-dihydronaphthalen-1-yl)propan-2-ol
CID 102513360
bis(3,4-dihydronaphthalen-1-yl)methanone
CID 174839163
ethane;4-methyl-1,2-dihydronaphthalene
CID 91604572
N-(3,4-dihydronaphthalen-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 141488349
4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 123432143
5-[2-(3,4-dihydronaphthalen-1-yl)ethylamino]-5-oxopentanoic acid
CID 123293496
3,4-dihydronaphthalene-1-sulfonyl chloride
CID 54105806
N-[2-(3,4-dihydronaphthalen-1-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 11811529
4-butoxy-1,2-dihydronaphthalene
CID 123157654
3-[2-(3,4-dihydronaphthalen-1-yl)ethyl]-1-methylindole
CID 101421826

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydronaphthalen-1-ylmethanesulfinate?
The IUPAC name of 3,4-dihydronaphthalen-1-ylmethanesulfinate (CID 174984520) is 3,4-dihydronaphthalen-1-ylmethanesulfinate.
What is the SMILES notation for 3,4-dihydronaphthalen-1-ylmethanesulfinate?
The canonical SMILES for 3,4-dihydronaphthalen-1-ylmethanesulfinate is O=S([O-])CC1=CCCc2ccccc21.
What is the InChIKey of 3,4-dihydronaphthalen-1-ylmethanesulfinate?
The InChIKey is YUZFEJWLDJWXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O2S/c12-14(13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,6-7H,3,5,8H2,(H,12,13)/p-1.
What are the key properties of 3,4-dihydronaphthalen-1-ylmethanesulfinate?
3,4-dihydronaphthalen-1-ylmethanesulfinate has a molecular weight of 207.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydronaphthalen-1-ylmethanesulfinate is sourced from PubChem (CID 174984520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).