(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane

C16H22OS — CID 42597013

IUPAC(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H22OS/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14/h5-9,12-13,15-16H,1,10H2,2-4H3/t12-,13+,15+,16-/m0/s1
InChIKeyVWVRLDRXMAKNQK-XNISGKROSA-N
MW262.42 g/mol
LogP4.74
Rot. Bonds3

About (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane

(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane (PubChem CID 42597013) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane.

Molecular Properties

Compound Name(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane
PubChem CID42597013
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H22OS/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14/h5-9,12-13,15-16H,1,10H2,2-4H3/t12-,13+,15+,16-/m0/s1
InChIKeyVWVRLDRXMAKNQK-XNISGKROSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]non-7-ene
CID 44318985
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
2-[(E)-2-[3-(difluoromethyl)-4-ethylsulfanyl-2-fluorophenyl]ethenyl]-5-propyloxane
CID 89869255
2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane
CID 142875620
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene
CID 10803007
(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
CID 11118886

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane?
The IUPAC name of (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane (CID 42597013) is (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane.
What is the SMILES notation for (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane?
The canonical SMILES for (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane is C=C(C)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C.
What is the InChIKey of (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane?
The InChIKey is VWVRLDRXMAKNQK-XNISGKROSA-N. The full InChI is InChI=1S/C16H22OS/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14/h5-9,12-13,15-16H,1,10H2,2-4H3/t12-,13+,15+,16-/m0/s1.
What are the key properties of (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane?
(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane has a molecular weight of 262.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane is sourced from PubChem (CID 42597013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).