2-(2-methylpropylsulfanyl)ethylsulfonylbenzene

C12H18O2S2 — CID 13394546

IUPAC2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
SMILESCC(C)CSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S2/c1-11(2)10-15-8-9-16(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyRLVUXIGBPDCVTP-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.85
Rot. Bonds6

About 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene

2-(2-methylpropylsulfanyl)ethylsulfonylbenzene (PubChem CID 13394546) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
PubChem CID13394546
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
SMILESCC(C)CSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S2/c1-11(2)10-15-8-9-16(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyRLVUXIGBPDCVTP-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205
3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
CID 107752285
3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane
CID 90224582
[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
CID 101023034
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
CID 2819433
1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
CID 55989423
2-fluoroethylsulfonylbenzene
CID 66796542
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
1-(benzenesulfonyl)propan-2-amine
CID 62917209

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene?
The IUPAC name of 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene (CID 13394546) is 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene?
The canonical SMILES for 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene is CC(C)CSCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene?
The InChIKey is RLVUXIGBPDCVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-11(2)10-15-8-9-16(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene?
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene has a molecular weight of 258.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)ethylsulfonylbenzene is sourced from PubChem (CID 13394546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).