2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan

C14H16O3S2 — CID 99829004

IUPAC2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan
SMILESC[C@@H](SCc1ccco1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H16O3S2/c1-11(18-10-13-4-3-9-17-13)12-5-7-14(8-6-12)19(2,15)16/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyLKBSMNOPEVBRNV-LLVKDONJSA-N
MW296.41 g/mol
LogP3.68
Rot. Bonds5

About 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan

2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan (PubChem CID 99829004) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan
PubChem CID99829004
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan
SMILESC[C@@H](SCc1ccco1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H16O3S2/c1-11(18-10-13-4-3-9-17-13)12-5-7-14(8-6-12)19(2,15)16/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyLKBSMNOPEVBRNV-LLVKDONJSA-N
XLogP3.68
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 16774640
2-(furan-2-ylmethylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60901127
N-(furan-2-ylmethyl)-4-methylsulfonylaniline
CID 3511468
N-(furan-2-ylmethyl)-2-[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 95594368
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112
N-(furan-2-ylmethyl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 17490399
N-(furan-2-ylmethyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771277
1-(4-ethylphenyl)-2-(furan-2-ylmethylsulfanyl)-N-methylpropan-1-amine
CID 64610106
2-amino-1-(furan-2-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 67572828
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
N-[2-(furan-2-ylmethylsulfanyl)propyl]-2-methylpropan-1-amine
CID 62576135
N-(2-aminophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43125023

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan?
The IUPAC name of 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan (CID 99829004) is 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan.
What is the SMILES notation for 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan?
The canonical SMILES for 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan is C[C@@H](SCc1ccco1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan?
The InChIKey is LKBSMNOPEVBRNV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-11(18-10-13-4-3-9-17-13)12-5-7-14(8-6-12)19(2,15)16/h3-9,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan?
2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan has a molecular weight of 296.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfanylmethyl]furan is sourced from PubChem (CID 99829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).