1-heptyl-7-thiabicyclo[2.2.1]heptane

C13H24S — CID 163990010

IUPAC1-heptyl-7-thiabicyclo[2.2.1]heptane
SMILESCCCCCCCC12CCC(CC1)S2
InChIInChI=1S/C13H24S/c1-2-3-4-5-6-9-13-10-7-12(14-13)8-11-13/h12H,2-11H2,1H3
InChIKeyTZTVDBKVMBJGGD-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.78
Rot. Bonds6

About 1-heptyl-7-thiabicyclo[2.2.1]heptane

1-heptyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 163990010) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 1-heptyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-heptyl-7-thiabicyclo[2.2.1]heptane
PubChem CID163990010
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name1-heptyl-7-thiabicyclo[2.2.1]heptane
SMILESCCCCCCCC12CCC(CC1)S2
InChIInChI=1S/C13H24S/c1-2-3-4-5-6-9-13-10-7-12(14-13)8-11-13/h12H,2-11H2,1H3
InChIKeyTZTVDBKVMBJGGD-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 1-heptyl-7-thiabicyclo[2.2.1]heptane (CID 163990010) is 1-heptyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-heptyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 1-heptyl-7-thiabicyclo[2.2.1]heptane is CCCCCCCC12CCC(CC1)S2.
What is the InChIKey of 1-heptyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is TZTVDBKVMBJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-2-3-4-5-6-9-13-10-7-12(14-13)8-11-13/h12H,2-11H2,1H3.
What are the key properties of 1-heptyl-7-thiabicyclo[2.2.1]heptane?
1-heptyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 212.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 163990010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).