(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

C26H28O2S2 — CID 11293510

IUPAC(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COC[C@@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25-,26?/m0/s1
InChIKeyAJOOJPRYRSQRLM-NPGWBMRXSA-N
MW436.64 g/mol
LogP6.55
Rot. Bonds10

About (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (PubChem CID 11293510) has the molecular formula C26H28O2S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.

Molecular Properties

Compound Name(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
PubChem CID11293510
Molecular FormulaC26H28O2S2
Molecular Weight436.64 g/mol
Exact Mass436.15
IUPAC Name(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COC[C@@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25-,26?/m0/s1
InChIKeyAJOOJPRYRSQRLM-NPGWBMRXSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol
CID 11762180
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 15059956
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 175677721
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate
CID 10005304
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The IUPAC name of (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (CID 11293510) is (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.
What is the SMILES notation for (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The canonical SMILES for (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is c1ccc(COC[C@@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The InChIKey is AJOOJPRYRSQRLM-NPGWBMRXSA-N. The full InChI is InChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25-,26?/m0/s1.
What are the key properties of (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane has a molecular weight of 436.64 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is sourced from PubChem (CID 11293510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).