1-(2-chloroethoxy)ethylsulfanylbenzene

C10H13ClOS — CID 162408631

IUPAC1-(2-chloroethoxy)ethylsulfanylbenzene
SMILESCC(OCCCl)Sc1ccccc1
InChIInChI=1S/C10H13ClOS/c1-9(12-8-7-11)13-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYVHLWKFBGGYMFR-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.38
Rot. Bonds5

About 1-(2-chloroethoxy)ethylsulfanylbenzene

1-(2-chloroethoxy)ethylsulfanylbenzene (PubChem CID 162408631) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-(2-chloroethoxy)ethylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-chloroethoxy)ethylsulfanylbenzene
PubChem CID162408631
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-(2-chloroethoxy)ethylsulfanylbenzene
SMILESCC(OCCCl)Sc1ccccc1
InChIInChI=1S/C10H13ClOS/c1-9(12-8-7-11)13-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYVHLWKFBGGYMFR-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
2-phenylsulfanylpropanenitrile
CID 10986577
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
2-(1-phenylsulfanylethoxy)isoindole-1,3-dione
CID 3607435
[(2R,4R)-4-phenylmethoxypentan-2-yl]sulfanylbenzene
CID 10589314
2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione
CID 902338
1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene
CID 123480686
dimethoxymethylsulfanylbenzene;ethane
CID 90710685
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
CID 102321869
1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
CID 79229117

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)ethylsulfanylbenzene?
The IUPAC name of 1-(2-chloroethoxy)ethylsulfanylbenzene (CID 162408631) is 1-(2-chloroethoxy)ethylsulfanylbenzene.
What is the SMILES notation for 1-(2-chloroethoxy)ethylsulfanylbenzene?
The canonical SMILES for 1-(2-chloroethoxy)ethylsulfanylbenzene is CC(OCCCl)Sc1ccccc1.
What is the InChIKey of 1-(2-chloroethoxy)ethylsulfanylbenzene?
The InChIKey is YVHLWKFBGGYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-9(12-8-7-11)13-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(2-chloroethoxy)ethylsulfanylbenzene?
1-(2-chloroethoxy)ethylsulfanylbenzene has a molecular weight of 216.73 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)ethylsulfanylbenzene is sourced from PubChem (CID 162408631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).