4-chloro-3-methoxy-5-pentylsulfanylnonane

C15H31ClOS — CID 53476486

IUPAC4-chloro-3-methoxy-5-pentylsulfanylnonane
SMILESCCCCCSC(CCCC)C(Cl)C(CC)OC
InChIInChI=1S/C15H31ClOS/c1-5-8-10-12-18-14(11-9-6-2)15(16)13(7-3)17-4/h13-15H,5-12H2,1-4H3
InChIKeyUFMHKIWZIIBBCK-UHFFFAOYSA-N
MW294.93 g/mol
LogP5.50
Rot. Bonds12

About 4-chloro-3-methoxy-5-pentylsulfanylnonane

4-chloro-3-methoxy-5-pentylsulfanylnonane (PubChem CID 53476486) has the molecular formula C15H31ClOS and a molecular weight of 294.93 g/mol. Its IUPAC name is 4-chloro-3-methoxy-5-pentylsulfanylnonane.

Molecular Properties

Compound Name4-chloro-3-methoxy-5-pentylsulfanylnonane
PubChem CID53476486
Molecular FormulaC15H31ClOS
Molecular Weight294.93 g/mol
Exact Mass294.18
IUPAC Name4-chloro-3-methoxy-5-pentylsulfanylnonane
SMILESCCCCCSC(CCCC)C(Cl)C(CC)OC
InChIInChI=1S/C15H31ClOS/c1-5-8-10-12-18-14(11-9-6-2)15(16)13(7-3)17-4/h13-15H,5-12H2,1-4H3
InChIKeyUFMHKIWZIIBBCK-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.93
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-5-pentylsulfanylnonane?
The IUPAC name of 4-chloro-3-methoxy-5-pentylsulfanylnonane (CID 53476486) is 4-chloro-3-methoxy-5-pentylsulfanylnonane.
What is the SMILES notation for 4-chloro-3-methoxy-5-pentylsulfanylnonane?
The canonical SMILES for 4-chloro-3-methoxy-5-pentylsulfanylnonane is CCCCCSC(CCCC)C(Cl)C(CC)OC.
What is the InChIKey of 4-chloro-3-methoxy-5-pentylsulfanylnonane?
The InChIKey is UFMHKIWZIIBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClOS/c1-5-8-10-12-18-14(11-9-6-2)15(16)13(7-3)17-4/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-chloro-3-methoxy-5-pentylsulfanylnonane?
4-chloro-3-methoxy-5-pentylsulfanylnonane has a molecular weight of 294.93 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-5-pentylsulfanylnonane is sourced from PubChem (CID 53476486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).