(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane

C18H37ClO2S — CID 40535152

IUPAC(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
SMILESCCCCCCSCCOCCO[C@@H](C)[C@@H](Cl)CCCCC
InChIInChI=1S/C18H37ClO2S/c1-4-6-8-10-15-22-16-14-20-12-13-21-17(3)18(19)11-9-7-5-2/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyDZLFLEUUQTVQSN-ROUUACIJSA-N
MW353.01 g/mol
LogP5.91
Rot. Bonds17

About (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane

(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane (PubChem CID 40535152) has the molecular formula C18H37ClO2S and a molecular weight of 353.01 g/mol. Its IUPAC name is (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane.

Molecular Properties

Compound Name(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
PubChem CID40535152
Molecular FormulaC18H37ClO2S
Molecular Weight353.01 g/mol
Exact Mass352.22
IUPAC Name(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
SMILESCCCCCCSCCOCCO[C@@H](C)[C@@H](Cl)CCCCC
InChIInChI=1S/C18H37ClO2S/c1-4-6-8-10-15-22-16-14-20-12-13-21-17(3)18(19)11-9-7-5-2/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyDZLFLEUUQTVQSN-ROUUACIJSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.01
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane?
The IUPAC name of (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane (CID 40535152) is (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane.
What is the SMILES notation for (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane?
The canonical SMILES for (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane is CCCCCCSCCOCCO[C@@H](C)[C@@H](Cl)CCCCC.
What is the InChIKey of (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane?
The InChIKey is DZLFLEUUQTVQSN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H37ClO2S/c1-4-6-8-10-15-22-16-14-20-12-13-21-17(3)18(19)11-9-7-5-2/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane?
(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane has a molecular weight of 353.01 g/mol, XLogP of 5.91, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane is sourced from PubChem (CID 40535152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).