1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane

C16H34S3 — CID 152715253

IUPAC1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
SMILESCCCCSC(SC(SCCCC)C(C)C)C(C)C
InChIInChI=1S/C16H34S3/c1-7-9-11-17-15(13(3)4)19-16(14(5)6)18-12-10-8-2/h13-16H,7-12H2,1-6H3
InChIKeyZULRJUDCUVOXIS-UHFFFAOYSA-N
MW322.65 g/mol
LogP6.75
Rot. Bonds12

About 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane

1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane (PubChem CID 152715253) has the molecular formula C16H34S3 and a molecular weight of 322.65 g/mol. Its IUPAC name is 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane.

Molecular Properties

Compound Name1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
PubChem CID152715253
Molecular FormulaC16H34S3
Molecular Weight322.65 g/mol
Exact Mass322.18
IUPAC Name1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
SMILESCCCCSC(SC(SCCCC)C(C)C)C(C)C
InChIInChI=1S/C16H34S3/c1-7-9-11-17-15(13(3)4)19-16(14(5)6)18-12-10-8-2/h13-16H,7-12H2,1-6H3
InChIKeyZULRJUDCUVOXIS-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.65
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane?
The IUPAC name of 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane (CID 152715253) is 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane.
What is the SMILES notation for 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane?
The canonical SMILES for 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane is CCCCSC(SC(SCCCC)C(C)C)C(C)C.
What is the InChIKey of 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane?
The InChIKey is ZULRJUDCUVOXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S3/c1-7-9-11-17-15(13(3)4)19-16(14(5)6)18-12-10-8-2/h13-16H,7-12H2,1-6H3.
What are the key properties of 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane?
1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane has a molecular weight of 322.65 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane is sourced from PubChem (CID 152715253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).