(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane

C13H18O2S — CID 134880406

IUPAC(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
SMILESCCC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-6-12-13(15-12)9-14-10-16-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyNUXKEDSIKLGGAD-OLZOCXBDSA-N
MW238.35 g/mol
LogP3.32
Rot. Bonds7

About (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane

(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane (PubChem CID 134880406) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
PubChem CID134880406
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
SMILESCCC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-6-12-13(15-12)9-14-10-16-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyNUXKEDSIKLGGAD-OLZOCXBDSA-N
XLogP3.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
(1-Ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene
CID 71228386
Phenyl 1-Thio-alpha-L-rhamnopyranoside
CID 11021499
Phenyl 1-thio-beta-l-fucopyranoside
CID 54499710
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
CID 11276103
(2S,3S,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 11300216
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
2-[4-(Benzenesulfonyl)butyl]oxirane
CID 13925744
(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
CID 15032882
trans-1-Ethoxy-2-phenylsulfanylcyclohexane
CID 15687825

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane?
The IUPAC name of (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane (CID 134880406) is (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane.
What is the SMILES notation for (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane?
The canonical SMILES for (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane is CCC[C@H]1O[C@H]1COCSc1ccccc1.
What is the InChIKey of (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane?
The InChIKey is NUXKEDSIKLGGAD-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-6-12-13(15-12)9-14-10-16-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane?
(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane has a molecular weight of 238.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane is sourced from PubChem (CID 134880406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).