trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane

C13H25ClOS — CID 40535160

IUPACtrans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
SMILESCCCCCCSCCO[C@H]1CCC[C@@H]1Cl
InChIInChI=1S/C13H25ClOS/c1-2-3-4-5-10-16-11-9-15-13-8-6-7-12(13)14/h12-13H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyWEZKFLVRFUVHRY-STQMWFEESA-N
MW264.86 g/mol
LogP4.48
Rot. Bonds9

About trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane

trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane (PubChem CID 40535160) has the molecular formula C13H25ClOS and a molecular weight of 264.86 g/mol. Its IUPAC name is trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
PubChem CID40535160
Molecular FormulaC13H25ClOS
Molecular Weight264.86 g/mol
Exact Mass264.13
IUPAC Nametrans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
SMILESCCCCCCSCCO[C@H]1CCC[C@@H]1Cl
InChIInChI=1S/C13H25ClOS/c1-2-3-4-5-10-16-11-9-15-13-8-6-7-12(13)14/h12-13H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyWEZKFLVRFUVHRY-STQMWFEESA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.86
LogP ≤ 54.48
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'}

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Related Compounds

9-Chloro-2-(chloromethyl)-1-oxa-4-thiaspiro[4.4]nonane
CID 13618520
1-Chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 3363599
1-(Chloromethyl)-1-(2-hexylthioethoxy)pentane
CID 3576590
(1S)-1-chloro-2-(2-hexylthioethoxy)cyclopentane
CID 18526978
(2S)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535155
cis-(1S,2R)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 40535157
(2R)-1-chloro-2-(2-hexylsulfanylethoxy)hexane
CID 40535158
1-(1-Chloro-2-methoxybutyl)sulfanylhexane
CID 53476485
2-(3-Chloropropylsulfanylmethyl)-5-methyloxolane
CID 103144053
2-(4-Chlorobutan-2-ylsulfanylmethyl)-5-methyloxolane
CID 103144058
2-[(3-Chloro-2-methylpropyl)sulfanylmethyl]-5-methyloxolane
CID 103144060
2-(1-Chloropropan-2-ylsulfanylmethyl)-5-methyloxolane
CID 103144062

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane?
The IUPAC name of trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane (CID 40535160) is trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane.
What is the SMILES notation for trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane?
The canonical SMILES for trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane is CCCCCCSCCO[C@H]1CCC[C@@H]1Cl.
What is the InChIKey of trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane?
The InChIKey is WEZKFLVRFUVHRY-STQMWFEESA-N. The full InChI is InChI=1S/C13H25ClOS/c1-2-3-4-5-10-16-11-9-15-13-8-6-7-12(13)14/h12-13H,2-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane?
trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane has a molecular weight of 264.86 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane is sourced from PubChem (CID 40535160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).