(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane

C29H50O2S — CID 22841015

IUPAC(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCS[C@H]1CCCO[C@H]1COCc1ccccc1
InChIInChI=1S/C29H50O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-29-22-19-23-31-28(29)26-30-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3/t28-,29-/m0/s1
InChIKeyNIOFQRVDYSWFRF-VMPREFPWSA-N
MW462.78 g/mol
LogP8.97
Rot. Bonds20

About (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane

(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane (PubChem CID 22841015) has the molecular formula C29H50O2S and a molecular weight of 462.78 g/mol. Its IUPAC name is (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
PubChem CID22841015
Molecular FormulaC29H50O2S
Molecular Weight462.78 g/mol
Exact Mass462.35
IUPAC Name(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCS[C@H]1CCCO[C@H]1COCc1ccccc1
InChIInChI=1S/C29H50O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-29-22-19-23-31-28(29)26-30-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3/t28-,29-/m0/s1
InChIKeyNIOFQRVDYSWFRF-VMPREFPWSA-N
XLogP8.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
2-(phenylmethoxymethyl)oxane-3-thiol
CID 14206189
azane;hexoxymethylbenzene
CID 174805489
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane (CID 22841015) is (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCCCCCS[C@H]1CCCO[C@H]1COCc1ccccc1.
What is the InChIKey of (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane?
The InChIKey is NIOFQRVDYSWFRF-VMPREFPWSA-N. The full InChI is InChI=1S/C29H50O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-29-22-19-23-31-28(29)26-30-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3/t28-,29-/m0/s1.
What are the key properties of (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane?
(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane has a molecular weight of 462.78 g/mol, XLogP of 8.97, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 22841015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).