(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran

C16H18OS — CID 10083870

IUPAC(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(Sc3ccccc3)CCCC=C2O1
InChIInChI=1S/C16H18OS/c1-2-13-12-16(11-7-6-10-15(16)17-13)18-14-8-4-3-5-9-14/h2-5,8-10,13H,1,6-7,11-12H2/t13-,16-/m1/s1
InChIKeyOMTOJUARVYUSOK-CZUORRHYSA-N
MW258.39 g/mol
LogP4.56
Rot. Bonds3

About (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran

(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran (PubChem CID 10083870) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran
PubChem CID10083870
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(Sc3ccccc3)CCCC=C2O1
InChIInChI=1S/C16H18OS/c1-2-13-12-16(11-7-6-10-15(16)17-13)18-14-8-4-3-5-9-14/h2-5,8-10,13H,1,6-7,11-12H2/t13-,16-/m1/s1
InChIKeyOMTOJUARVYUSOK-CZUORRHYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
2-Methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 10538407
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12024161
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790
[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene
CID 134920820
2-(1-Phenylsulfanylcyclopentyl)oxetane
CID 134995515
(2R,3S)-3,5-dimethyl-2-[(2S)-pentan-2-yl]-4-phenylsulfanyl-2,3-dihydrofuran
CID 639208
4-Phenylsulfanyl-1-oxaspiro[4.5]decane
CID 11482046
2-(1-Phenylsulfanylcyclohexyl)oxirane
CID 15456623
2-(1-Phenylsulfanylcyclohexyl)oxane
CID 21629718

Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The IUPAC name of (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran (CID 10083870) is (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran is C=C[C@@H]1C[C@]2(Sc3ccccc3)CCCC=C2O1.
What is the InChIKey of (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The InChIKey is OMTOJUARVYUSOK-CZUORRHYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-13-12-16(11-7-6-10-15(16)17-13)18-14-8-4-3-5-9-14/h2-5,8-10,13H,1,6-7,11-12H2/t13-,16-/m1/s1.
What are the key properties of (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran has a molecular weight of 258.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 10083870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).