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

C18H38S — CID 143123665

IUPAC5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
SMILESCC.CC.CCCCSC1CC2CC1C(C)C2CC
InChIInChI=1S/C14H26S.2C2H6/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2;2*1-2/h10-14H,4-9H2,1-3H3;2*1-2H3
InChIKeyRXJUGIZVJBUCML-UHFFFAOYSA-N
MW286.57 g/mol
LogP6.64
Rot. Bonds5

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

5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane (PubChem CID 143123665) has the molecular formula C18H38S and a molecular weight of 286.57 g/mol. Its IUPAC name is 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane.

Molecular Properties

Compound Name5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
PubChem CID143123665
Molecular FormulaC18H38S
Molecular Weight286.57 g/mol
Exact Mass286.27
IUPAC Name5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
SMILESCC.CC.CCCCSC1CC2CC1C(C)C2CC
InChIInChI=1S/C14H26S.2C2H6/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2;2*1-2/h10-14H,4-9H2,1-3H3;2*1-2H3
InChIKeyRXJUGIZVJBUCML-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.57
LogP ≤ 56.64
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
CID 143123666
(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
ethane;2-ethyladamantane
CID 91302679
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

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane?
The IUPAC name of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane (CID 143123665) is 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane.
What is the SMILES notation for 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane?
The canonical SMILES for 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane is CC.CC.CCCCSC1CC2CC1C(C)C2CC.
What is the InChIKey of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane?
The InChIKey is RXJUGIZVJBUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S.2C2H6/c1-4-6-7-15-14-9-11-8-13(14)10(3)12(11)5-2;2*1-2/h10-14H,4-9H2,1-3H3;2*1-2H3.
What are the key properties of 5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane?
5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane has a molecular weight of 286.57 g/mol, XLogP of 6.64, 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;ethane is sourced from PubChem (CID 143123665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).