5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane

C14H26S — CID 143123666

IUPAC5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane
SMILESCCCCSC1CC2CC1C(C)C2CC
InChIInChI=1S/C14H26S/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2/h10-14H,4-9H2,1-3H3
InChIKeyFXKGBPUUHIHHMK-UHFFFAOYSA-N
MW226.43 g/mol
LogP4.59
Rot. Bonds5

About 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane

5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane (PubChem CID 143123666) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane
PubChem CID143123666
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane
SMILESCCCCSC1CC2CC1C(C)C2CC
InChIInChI=1S/C14H26S/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2/h10-14H,4-9H2,1-3H3
InChIKeyFXKGBPUUHIHHMK-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.59
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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Related Compounds

5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
CID 143123665
(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 170373483
ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol
CID 143123686
10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
CID 154691914
(3R,5R,6S)-2-ethyl-3,5,6-trimethylbicyclo[2.2.1]heptane
CID 159924784
3-butylsulfanyl-N,2-dimethylcyclopentan-1-amine
CID 64905748
9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624
7-ethyl-5-[7-ethyl-5-[7-ethyl-2-(7-ethyl-2-methyl-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-5-yl)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-5-yl]-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-2-yl]-2-methyl-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene
CID 164793601
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
1-cyclopropyl-2-ethyl-4-fluoro-3-methylcyclopentane
CID 134228536
butylsulfanylcycloheptane
CID 14970942
3-butyl-6-methylbicyclo[3.1.1]heptane
CID 147909490

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane?
The IUPAC name of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane (CID 143123666) is 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane is CCCCSC1CC2CC1C(C)C2CC.
What is the InChIKey of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane?
The InChIKey is FXKGBPUUHIHHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2/h10-14H,4-9H2,1-3H3.
What are the key properties of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane?
5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane has a molecular weight of 226.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 143123666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).