[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene

C18H21ClO2S — CID 15612776

IUPAC[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
SMILESClCSC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C18H21ClO2S/c19-15-22-18(13-20-11-16-7-3-1-4-8-16)14-21-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyIDAGMZGMJOMJHZ-UHFFFAOYSA-N
MW336.88 g/mol
LogP4.72
Rot. Bonds10

About [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene

[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene (PubChem CID 15612776) has the molecular formula C18H21ClO2S and a molecular weight of 336.88 g/mol. Its IUPAC name is [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene.

Molecular Properties

Compound Name[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
PubChem CID15612776
Molecular FormulaC18H21ClO2S
Molecular Weight336.88 g/mol
Exact Mass336.10
IUPAC Name[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
SMILESClCSC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C18H21ClO2S/c19-15-22-18(13-20-11-16-7-3-1-4-8-16)14-21-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyIDAGMZGMJOMJHZ-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloromethane;phenylmethoxymethylbenzene
CID 174530379
[(2R)-3-chloro-2-fluoropropoxy]methylbenzene
CID 69067716
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
2-phenylmethoxyethane-1,1-diol
CID 59866645
2,2-dibromoethoxymethylbenzene
CID 14668834
[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-trimethylsilane
CID 71446134
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
CID 66734377
CID 66734377
2,3-difluoropropoxymethylbenzene
CID 86233522
triphenyl(phenylmethoxymethyl)phosphanium bromide
CID 87779262
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene?
The IUPAC name of [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene (CID 15612776) is [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene.
What is the SMILES notation for [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene?
The canonical SMILES for [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene is ClCSC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene?
The InChIKey is IDAGMZGMJOMJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2S/c19-15-22-18(13-20-11-16-7-3-1-4-8-16)14-21-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene?
[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene has a molecular weight of 336.88 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene is sourced from PubChem (CID 15612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).