1-tert-butylsulfanyl-6,6-dimethylheptane

C13H28S — CID 58798536

IUPAC1-tert-butylsulfanyl-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCSC(C)(C)C
InChIInChI=1S/C13H28S/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-11H2,1-6H3
InChIKeyVJVAGFMBIQMKBT-UHFFFAOYSA-N
MW216.43 g/mol
LogP5.12
Rot. Bonds5

About 1-tert-butylsulfanyl-6,6-dimethylheptane

1-tert-butylsulfanyl-6,6-dimethylheptane (PubChem CID 58798536) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-6,6-dimethylheptane.

Molecular Properties

Compound Name1-tert-butylsulfanyl-6,6-dimethylheptane
PubChem CID58798536
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name1-tert-butylsulfanyl-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCSC(C)(C)C
InChIInChI=1S/C13H28S/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-11H2,1-6H3
InChIKeyVJVAGFMBIQMKBT-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-tert-butylsulfanyl-6,6-dimethylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-6,6-dimethylheptane?
The IUPAC name of 1-tert-butylsulfanyl-6,6-dimethylheptane (CID 58798536) is 1-tert-butylsulfanyl-6,6-dimethylheptane.
What is the SMILES notation for 1-tert-butylsulfanyl-6,6-dimethylheptane?
The canonical SMILES for 1-tert-butylsulfanyl-6,6-dimethylheptane is CC(C)(C)CCCCCSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-6,6-dimethylheptane?
The InChIKey is VJVAGFMBIQMKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-11H2,1-6H3.
What are the key properties of 1-tert-butylsulfanyl-6,6-dimethylheptane?
1-tert-butylsulfanyl-6,6-dimethylheptane has a molecular weight of 216.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-6,6-dimethylheptane is sourced from PubChem (CID 58798536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).