1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane

C14H28Cl2OS2 — CID 175310196

IUPAC1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane
SMILESCCCCSC(CCCl)OC(CCCl)SCCCC
InChIInChI=1S/C14H28Cl2OS2/c1-3-5-11-18-13(7-9-15)17-14(8-10-16)19-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyVLJQSVUDRDOOAA-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.98
Rot. Bonds14

About 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane

1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane (PubChem CID 175310196) has the molecular formula C14H28Cl2OS2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane.

Molecular Properties

Compound Name1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane
PubChem CID175310196
Molecular FormulaC14H28Cl2OS2
Molecular Weight347.42 g/mol
Exact Mass346.10
IUPAC Name1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane
SMILESCCCCSC(CCCl)OC(CCCl)SCCCC
InChIInChI=1S/C14H28Cl2OS2/c1-3-5-11-18-13(7-9-15)17-14(8-10-16)19-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyVLJQSVUDRDOOAA-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.98
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane?
The IUPAC name of 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane (CID 175310196) is 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane.
What is the SMILES notation for 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane?
The canonical SMILES for 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane is CCCCSC(CCCl)OC(CCCl)SCCCC.
What is the InChIKey of 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane?
The InChIKey is VLJQSVUDRDOOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28Cl2OS2/c1-3-5-11-18-13(7-9-15)17-14(8-10-16)19-12-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane?
1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane has a molecular weight of 347.42 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-butylsulfanyl-3-chloropropoxy)-3-chloropropyl]sulfanylbutane is sourced from PubChem (CID 175310196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).