10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane

C21H38S — CID 154691914

IUPAC10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
SMILESCCCCSC1CC2CC1C1CC(C(C)CC(C)C)CCC21
InChIInChI=1S/C21H38S/c1-5-6-9-22-21-13-17-12-20(21)19-11-16(7-8-18(17)19)15(4)10-14(2)3/h14-21H,5-13H2,1-4H3
InChIKeyDKQOAFBACNIRLD-UHFFFAOYSA-N
MW322.60 g/mol
LogP6.64
Rot. Bonds7

About 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane

10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane (PubChem CID 154691914) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
PubChem CID154691914
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Name10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
SMILESCCCCSC1CC2CC1C1CC(C(C)CC(C)C)CCC21
InChIInChI=1S/C21H38S/c1-5-6-9-22-21-13-17-12-20(21)19-11-16(7-8-18(17)19)15(4)10-14(2)3/h14-21H,5-13H2,1-4H3
InChIKeyDKQOAFBACNIRLD-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.60
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
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
1,2-dimethyl-4-(4-methylpentan-2-yl)cyclohexane
CID 91128405
ethane;4-methylpentan-2-ylcyclobutane
CID 158871771
2,6-di(butan-2-yl)-9-N,10-N-bis(4-butoxycyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
CID 140552729
3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid
CID 174146704
butylsulfanylcycloheptane
CID 14970942
octan-2-ylcyclopropane
CID 18968125
2,4-dimethylpentane;pentane
CID 161023213
2-(3-butan-2-ylcyclopentyl)bicyclo[1.1.0]butane
CID 123692466
1-(5-iodopentan-2-yl)-3-pentan-2-ylcyclopentane
CID 163594435

Frequently Asked Questions

What is the IUPAC name of 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane?
The IUPAC name of 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane (CID 154691914) is 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane?
The canonical SMILES for 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane is CCCCSC1CC2CC1C1CC(C(C)CC(C)C)CCC21.
What is the InChIKey of 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane?
The InChIKey is DKQOAFBACNIRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c1-5-6-9-22-21-13-17-12-20(21)19-11-16(7-8-18(17)19)15(4)10-14(2)3/h14-21H,5-13H2,1-4H3.
What are the key properties of 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane?
10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane has a molecular weight of 322.60 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 154691914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).