S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate

C32H42O7S4 — CID 10952477

IUPACS-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
SMILESO=C(SCCCSS(=O)CCCSC(=O)[C@H](OC1CCCCO1)c1ccccc1)[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C32H42O7S4/c33-31(29(25-13-3-1-4-14-25)38-27-17-7-9-19-36-27)40-21-11-23-42-43(35)24-12-22-41-32(34)30(26-15-5-2-6-16-26)39-28-18-8-10-20-37-28/h1-6,13-16,27-30H,7-12,17-24H2/t27?,28?,29-,30-,43?/m1/s1
InChIKeyVSIRAPXVQHXVDQ-QRSCYWODSA-N
MW666.95 g/mol
LogP7.25
Rot. Bonds17

About S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate

S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate (PubChem CID 10952477) has the molecular formula C32H42O7S4 and a molecular weight of 666.95 g/mol. Its IUPAC name is S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate.

Molecular Properties

Compound NameS-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
PubChem CID10952477
Molecular FormulaC32H42O7S4
Molecular Weight666.95 g/mol
Exact Mass666.18
IUPAC NameS-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
SMILESO=C(SCCCSS(=O)CCCSC(=O)[C@H](OC1CCCCO1)c1ccccc1)[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C32H42O7S4/c33-31(29(25-13-3-1-4-14-25)38-27-17-7-9-19-36-27)40-21-11-23-42-43(35)24-12-22-41-32(34)30(26-15-5-2-6-16-26)39-28-18-8-10-20-37-28/h1-6,13-16,27-30H,7-12,17-24H2/t27?,28?,29-,30-,43?/m1/s1
InChIKeyVSIRAPXVQHXVDQ-QRSCYWODSA-N
XLogP7.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate 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

2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
CID 10507544
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
(S)-MPA thioester of 1-thio-beta-D-glucose tetraacetate
CID 139039201
S-ethyl (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 11140502
2-[2-Methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane
CID 59037073
2-[6-[5-(Oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexan-2-yl]oxyoxane
CID 60097825
(2S,5S,6S)-6-methoxy-5-[(2S,3S,6S)-2-methoxy-6-methyl-5-oxo-6-phenyloxan-3-yl]sulfanyl-2-methyl-2-phenyloxan-3-one
CID 10874363
(2S,5S,6S)-6-methoxy-5-[(2R,3R,6R)-2-methoxy-6-methyl-5-oxo-6-phenyloxan-3-yl]sulfanyl-2-methyl-2-phenyloxan-3-one
CID 11812717
(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one
CID 101220917
2-[(R)-oxan-2-yloxy(phenyl)methyl]-1,3-dithiane 1,3-dioxide
CID 102092332

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The IUPAC name of S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate (CID 10952477) is S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate.
What is the SMILES notation for S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The canonical SMILES for S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate is O=C(SCCCSS(=O)CCCSC(=O)[C@H](OC1CCCCO1)c1ccccc1)[C@H](OC1CCCCO1)c1ccccc1.
What is the InChIKey of S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The InChIKey is VSIRAPXVQHXVDQ-QRSCYWODSA-N. The full InChI is InChI=1S/C32H42O7S4/c33-31(29(25-13-3-1-4-14-25)38-27-17-7-9-19-36-27)40-21-11-23-42-43(35)24-12-22-41-32(34)30(26-15-5-2-6-16-26)39-28-18-8-10-20-37-28/h1-6,13-16,27-30H,7-12,17-24H2/t27?,28?,29-,30-,43?/m1/s1.
What are the key properties of S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate?
S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate has a molecular weight of 666.95 g/mol, XLogP of 7.25, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate is sourced from PubChem (CID 10952477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).