(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

C14H24S — CID 101226516

IUPAC(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C[C@@H]2CC[C@@]1(SCCCC)C2(C)C
InChIInChI=1S/C14H24S/c1-5-6-9-15-14-8-7-12(10-11(14)2)13(14,3)4/h12H,2,5-10H2,1,3-4H3/t12-,14-/m0/s1
InChIKeyTUFLUGPWJQTXRE-JSGCOSHPSA-N
MW224.41 g/mol
LogP4.65
Rot. Bonds4

About (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane (PubChem CID 101226516) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
PubChem CID101226516
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C[C@@H]2CC[C@@]1(SCCCC)C2(C)C
InChIInChI=1S/C14H24S/c1-5-6-9-15-14-8-7-12(10-11(14)2)13(14,3)4/h12H,2,5-10H2,1,3-4H3/t12-,14-/m0/s1
InChIKeyTUFLUGPWJQTXRE-JSGCOSHPSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane (CID 101226516) is (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane is C=C1C[C@@H]2CC[C@@]1(SCCCC)C2(C)C.
What is the InChIKey of (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The InChIKey is TUFLUGPWJQTXRE-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H24S/c1-5-6-9-15-14-8-7-12(10-11(14)2)13(14,3)4/h12H,2,5-10H2,1,3-4H3/t12-,14-/m0/s1.
What are the key properties of (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane has a molecular weight of 224.41 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 101226516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).