(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene

C16H22OS — CID 102177926

IUPAC(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene
SMILESCC1=C[C@H](C(C)C)S[C@H]1COCc1ccccc1
InChIInChI=1S/C16H22OS/c1-12(2)15-9-13(3)16(18-15)11-17-10-14-7-5-4-6-8-14/h4-9,12,15-16H,10-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyHTEOQZFBKZXHIR-CVEARBPZSA-N
MW262.42 g/mol
LogP4.29
Rot. Bonds5

About (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene

(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene (PubChem CID 102177926) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene.

Molecular Properties

Compound Name(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene
PubChem CID102177926
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene
SMILESCC1=C[C@H](C(C)C)S[C@H]1COCc1ccccc1
InChIInChI=1S/C16H22OS/c1-12(2)15-9-13(3)16(18-15)11-17-10-14-7-5-4-6-8-14/h4-9,12,15-16H,10-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyHTEOQZFBKZXHIR-CVEARBPZSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene?
The IUPAC name of (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene (CID 102177926) is (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene.
What is the SMILES notation for (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene?
The canonical SMILES for (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene is CC1=C[C@H](C(C)C)S[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene?
The InChIKey is HTEOQZFBKZXHIR-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22OS/c1-12(2)15-9-13(3)16(18-15)11-17-10-14-7-5-4-6-8-14/h4-9,12,15-16H,10-11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene?
(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene has a molecular weight of 262.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene is sourced from PubChem (CID 102177926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).