1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane

C8H16Cl2OS2 — CID 22608778

IUPAC1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane
SMILESCC(OC(C)SCCCl)SCCCl
InChIInChI=1S/C8H16Cl2OS2/c1-7(12-5-3-9)11-8(2)13-6-4-10/h7-8H,3-6H2,1-2H3
InChIKeyYOGPMJAYPFNUED-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.64
Rot. Bonds8

About 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane

1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane (PubChem CID 22608778) has the molecular formula C8H16Cl2OS2 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane
PubChem CID22608778
Molecular FormulaC8H16Cl2OS2
Molecular Weight263.25 g/mol
Exact Mass262.00
IUPAC Name1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane
SMILESCC(OC(C)SCCCl)SCCCl
InChIInChI=1S/C8H16Cl2OS2/c1-7(12-5-3-9)11-8(2)13-6-4-10/h7-8H,3-6H2,1-2H3
InChIKeyYOGPMJAYPFNUED-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

O-Mustard
CID 45452
HT (chemical warfare agent)
CID 65583
(2-Chloroethylthio)ethyl ethyl ether
CID 189241
3,9,12-Trithia-6-oxa-14-chloro-1-tetradecene
CID 189246
(3-Chloropropylthioethyl1)-(2-chloroethylthioethyl) ether
CID 86088157
Bis[(3-chloropropylthio)ethyl] ether
CID 86088158
1-Chloro-2-(2-{[2-(2-chloroethoxy)ethyl]sulfanyl}ethoxy)ethane
CID 12616437
1-Chloro-2-(b-butoxyethyl)mercaptoethane
CID 112692889
Bis-(2-chloroethylthio)ethyl ether
CID 129652028
1,1-Dichloro-2-ethoxy-2-ethylsulfanylethane
CID 134921552
1-Chloro-2-(2-chloro-2-ethoxyethyl)sulfinyl-1-ethoxyethane
CID 134927824
3-Phenyl-2-quinoxalinecarbaldehyde oxime
CID 528223

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane?
The IUPAC name of 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane (CID 22608778) is 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane is CC(OC(C)SCCCl)SCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane?
The InChIKey is YOGPMJAYPFNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2OS2/c1-7(12-5-3-9)11-8(2)13-6-4-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane?
1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane has a molecular weight of 263.25 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-1-[1-(2-chloroethylsulfanyl)ethoxy]ethane is sourced from PubChem (CID 22608778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).