1-[bis(butylsulfanyl)methyl]-4-chlorobenzene

C15H23ClS2 — CID 10924682

IUPAC1-[bis(butylsulfanyl)methyl]-4-chlorobenzene
SMILESCCCCSC(SCCCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClS2/c1-3-5-11-17-15(18-12-6-4-2)13-7-9-14(16)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyCGOGFBUAUPPBPL-UHFFFAOYSA-N
MW302.94 g/mol
LogP6.41
Rot. Bonds9

About 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene

1-[bis(butylsulfanyl)methyl]-4-chlorobenzene (PubChem CID 10924682) has the molecular formula C15H23ClS2 and a molecular weight of 302.94 g/mol. Its IUPAC name is 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[bis(butylsulfanyl)methyl]-4-chlorobenzene
PubChem CID10924682
Molecular FormulaC15H23ClS2
Molecular Weight302.94 g/mol
Exact Mass302.09
IUPAC Name1-[bis(butylsulfanyl)methyl]-4-chlorobenzene
SMILESCCCCSC(SCCCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClS2/c1-3-5-11-17-15(18-12-6-4-2)13-7-9-14(16)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyCGOGFBUAUPPBPL-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[bis(butylsulfanyl)methyl]-4-chlorobenzene?
The IUPAC name of 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene (CID 10924682) is 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene?
The canonical SMILES for 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene is CCCCSC(SCCCC)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene?
The InChIKey is CGOGFBUAUPPBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClS2/c1-3-5-11-17-15(18-12-6-4-2)13-7-9-14(16)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene?
1-[bis(butylsulfanyl)methyl]-4-chlorobenzene has a molecular weight of 302.94 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(butylsulfanyl)methyl]-4-chlorobenzene is sourced from PubChem (CID 10924682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).