(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane

C18H28S — CID 170373483

IUPAC(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESC=C[C@@H]1CC2C[C@@H]1C1C3C[C@H](SCCCC)[C@H](C3)C21
InChIInChI=1S/C18H28S/c1-3-5-6-19-16-10-13-9-15(16)18-12-7-11(4-2)14(8-12)17(13)18/h4,11-18H,2-3,5-10H2,1H3/t11-,12?,13?,14+,15+,16+,17?,18?/m1/s1
InChIKeyDOWQDBIETQFYTC-USVGFELUSA-N
MW276.49 g/mol
LogP5.00
Rot. Bonds5

About (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane

(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 170373483) has the molecular formula C18H28S and a molecular weight of 276.49 g/mol. Its IUPAC name is (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID170373483
Molecular FormulaC18H28S
Molecular Weight276.49 g/mol
Exact Mass276.19
IUPAC Name(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESC=C[C@@H]1CC2C[C@@H]1C1C3C[C@H](SCCCC)[C@H](C3)C21
InChIInChI=1S/C18H28S/c1-3-5-6-19-16-10-13-9-15(16)18-12-7-11(4-2)14(8-12)17(13)18/h4,11-18H,2-3,5-10H2,1H3/t11-,12?,13?,14+,15+,16+,17?,18?/m1/s1
InChIKeyDOWQDBIETQFYTC-USVGFELUSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Related Compounds

5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane
CID 143123666
5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
CID 143123665
10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
CID 154691914
(1S,2R,4S,5R,6S)-6-ethenyltricyclo[3.2.1.02,4]octane
CID 143370752
3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid
CID 174146704
3-butylsulfanyl-N,2-dimethylcyclopentan-1-amine
CID 64905748
1-(6-ethenyl-3-methyl-2-bicyclo[2.2.1]heptanyl)propan-1-ol
CID 89185365
S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
CID 59745362
1-ethenyl-2-[(Z)-hex-1-enyl]cyclopropane
CID 5367331
9-ethenyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 59097462
2,4-bis(ethenyl)bicyclo[3.1.0]hexane
CID 157434965
9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 170373483) is (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane is C=C[C@@H]1CC2C[C@@H]1C1C3C[C@H](SCCCC)[C@H](C3)C21.
What is the InChIKey of (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is DOWQDBIETQFYTC-USVGFELUSA-N. The full InChI is InChI=1S/C18H28S/c1-3-5-6-19-16-10-13-9-15(16)18-12-7-11(4-2)14(8-12)17(13)18/h4,11-18H,2-3,5-10H2,1H3/t11-,12?,13?,14+,15+,16+,17?,18?/m1/s1.
What are the key properties of (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane?
(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 276.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 170373483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).