2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran

C15H18OS — CID 10538407

IUPAC2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=C(Sc2ccccc2)C2CCCCC2O1
InChIInChI=1S/C15H18OS/c1-11-15(17-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3
InChIKeyWHPBSNFKQIKNGN-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.60
Rot. Bonds2

About 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran

2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran (PubChem CID 10538407) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
PubChem CID10538407
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=C(Sc2ccccc2)C2CCCCC2O1
InChIInChI=1S/C15H18OS/c1-11-15(17-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3
InChIKeyWHPBSNFKQIKNGN-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclohexyl)oxetane
CID 15314914
2-(3'-Phenylthio-propenyl)cyclohexanol
CID 129666738
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclopentyl)oxetane
CID 134927612
(2S,3R)-3-methyl-2-(1-phenylsulfanylcyclopentyl)oxetane
CID 134927737
2-(1-Phenylsulfanylcyclopentyl)oxetane
CID 134995515
3-[Bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690
3-[Bis(phenylsulfanyl)methyl]-2-propyloxolane
CID 135022363
(4aR,8aR)-2-phenylsulfanyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 361933
2-phenylsulfanyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 494492
(2R,3S)-3,5-dimethyl-2-[(2S)-pentan-2-yl]-4-phenylsulfanyl-2,3-dihydrofuran
CID 639208

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran (CID 10538407) is 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran is CC1=C(Sc2ccccc2)C2CCCCC2O1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is WHPBSNFKQIKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-11-15(17-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3.
What are the key properties of 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 246.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 10538407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).