1-(1-chloro-2-methoxybutyl)sulfanylhexane

C11H23ClOS — CID 53476485

IUPAC1-(1-chloro-2-methoxybutyl)sulfanylhexane
SMILESCCCCCCSC(Cl)C(CC)OC
InChIInChI=1S/C11H23ClOS/c1-4-6-7-8-9-14-11(12)10(5-2)13-3/h10-11H,4-9H2,1-3H3
InChIKeyDXHDFLJTVBTKSV-UHFFFAOYSA-N
MW238.82 g/mol
LogP4.29
Rot. Bonds9

About 1-(1-chloro-2-methoxybutyl)sulfanylhexane

1-(1-chloro-2-methoxybutyl)sulfanylhexane (PubChem CID 53476485) has the molecular formula C11H23ClOS and a molecular weight of 238.82 g/mol. Its IUPAC name is 1-(1-chloro-2-methoxybutyl)sulfanylhexane.

Molecular Properties

Compound Name1-(1-chloro-2-methoxybutyl)sulfanylhexane
PubChem CID53476485
Molecular FormulaC11H23ClOS
Molecular Weight238.82 g/mol
Exact Mass238.12
IUPAC Name1-(1-chloro-2-methoxybutyl)sulfanylhexane
SMILESCCCCCCSC(Cl)C(CC)OC
InChIInChI=1S/C11H23ClOS/c1-4-6-7-8-9-14-11(12)10(5-2)13-3/h10-11H,4-9H2,1-3H3
InChIKeyDXHDFLJTVBTKSV-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.82
LogP ≤ 54.29
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

1-Heptylthio-3-chloro-2-propanol
CID 12585221
2-Chloro-1-ethylsulfanyl-3-propan-2-yloxypropane
CID 154145914
1-Chloro-3-(hexylsulfanyl)propan-2-ol
CID 258203
1-Chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 3363599
1-(Chloromethyl)-1-(2-hexylthioethoxy)pentane
CID 3576590
1-Chloro-3-pentylsulfanylpropan-2-ol
CID 12585220
(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
trans-(1S,2S)-1-chloro-2-(2-hexylsulfanylethoxy)cyclopentane
CID 40535160
1-Chloro-5-(2-methoxyethylsulfanyl)pentane
CID 43445841

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methoxybutyl)sulfanylhexane?
The IUPAC name of 1-(1-chloro-2-methoxybutyl)sulfanylhexane (CID 53476485) is 1-(1-chloro-2-methoxybutyl)sulfanylhexane.
What is the SMILES notation for 1-(1-chloro-2-methoxybutyl)sulfanylhexane?
The canonical SMILES for 1-(1-chloro-2-methoxybutyl)sulfanylhexane is CCCCCCSC(Cl)C(CC)OC.
What is the InChIKey of 1-(1-chloro-2-methoxybutyl)sulfanylhexane?
The InChIKey is DXHDFLJTVBTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClOS/c1-4-6-7-8-9-14-11(12)10(5-2)13-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(1-chloro-2-methoxybutyl)sulfanylhexane?
1-(1-chloro-2-methoxybutyl)sulfanylhexane has a molecular weight of 238.82 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methoxybutyl)sulfanylhexane is sourced from PubChem (CID 53476485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).