(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane

C14H29ClOS — CID 40535155

IUPAC(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
SMILESCCCCCCSCCO[C@H](CCl)CCCC
InChIInChI=1S/C14H29ClOS/c1-3-5-7-8-11-17-12-10-16-14(13-15)9-6-4-2/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyVHXJIUBDDIUEOF-AWEZNQCLSA-N
MW280.90 g/mol
LogP5.11
Rot. Bonds13

About (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane

(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane (PubChem CID 40535155) has the molecular formula C14H29ClOS and a molecular weight of 280.90 g/mol. Its IUPAC name is (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane.

Molecular Properties

Compound Name(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
PubChem CID40535155
Molecular FormulaC14H29ClOS
Molecular Weight280.90 g/mol
Exact Mass280.16
IUPAC Name(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
SMILESCCCCCCSCCO[C@H](CCl)CCCC
InChIInChI=1S/C14H29ClOS/c1-3-5-7-8-11-17-12-10-16-14(13-15)9-6-4-2/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyVHXJIUBDDIUEOF-AWEZNQCLSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.90
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-chloro-2-(2-chloroethoxy)decane
CID 98152177
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane?
The IUPAC name of (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane (CID 40535155) is (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane.
What is the SMILES notation for (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane?
The canonical SMILES for (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane is CCCCCCSCCO[C@H](CCl)CCCC.
What is the InChIKey of (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane?
The InChIKey is VHXJIUBDDIUEOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H29ClOS/c1-3-5-7-8-11-17-12-10-16-14(13-15)9-6-4-2/h14H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane?
(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane has a molecular weight of 280.90 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane is sourced from PubChem (CID 40535155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).