2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane

C16H22Cl2O2S — CID 2794924

IUPAC2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
SMILESClc1ccc(CSCCCCOC2CCCCO2)cc1Cl
InChIInChI=1S/C16H22Cl2O2S/c17-14-7-6-13(11-15(14)18)12-21-10-4-3-9-20-16-5-1-2-8-19-16/h6-7,11,16H,1-5,8-10,12H2
InChIKeyGOGXMMDKEWLTBV-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.55
Rot. Bonds8

About 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane

2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane (PubChem CID 2794924) has the molecular formula C16H22Cl2O2S and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
PubChem CID2794924
Molecular FormulaC16H22Cl2O2S
Molecular Weight349.32 g/mol
Exact Mass348.07
IUPAC Name2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
SMILESClc1ccc(CSCCCCOC2CCCCO2)cc1Cl
InChIInChI=1S/C16H22Cl2O2S/c17-14-7-6-13(11-15(14)18)12-21-10-4-3-9-20-16-5-1-2-8-19-16/h6-7,11,16H,1-5,8-10,12H2
InChIKeyGOGXMMDKEWLTBV-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.55
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

2-[3-[3-[3-(oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(4-methoxysulfanylbutoxy)oxane
CID 143349371
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-(18-iodooctadecoxy)oxane
CID 86124950
2-(12-chlorododecoxy)oxane
CID 14014573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane (CID 2794924) is 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane is Clc1ccc(CSCCCCOC2CCCCO2)cc1Cl.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane?
The InChIKey is GOGXMMDKEWLTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2S/c17-14-7-6-13(11-15(14)18)12-21-10-4-3-9-20-16-5-1-2-8-19-16/h6-7,11,16H,1-5,8-10,12H2.
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane?
2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane has a molecular weight of 349.32 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane is sourced from PubChem (CID 2794924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).