1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane

C25H42S — CID 174245182

IUPAC1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
SMILESCCCCC(CCSC)C[C@H](C)CCC12C3CCC3C1C1C3CCC3C12
InChIInChI=1S/C25H42S/c1-4-5-6-17(12-14-26-3)15-16(2)11-13-25-21-10-9-20(21)24(25)22-18-7-8-19(18)23(22)25/h16-24H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyMLLFLFURNHNSKX-IXBNPGJWSA-N
MW374.68 g/mol
LogP7.28
Rot. Bonds11

About 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane

1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane (PubChem CID 174245182) has the molecular formula C25H42S and a molecular weight of 374.68 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane.

Molecular Properties

Compound Name1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
PubChem CID174245182
Molecular FormulaC25H42S
Molecular Weight374.68 g/mol
Exact Mass374.30
IUPAC Name1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
SMILESCCCCC(CCSC)C[C@H](C)CCC12C3CCC3C1C1C3CCC3C12
InChIInChI=1S/C25H42S/c1-4-5-6-17(12-14-26-3)15-16(2)11-13-25-21-10-9-20(21)24(25)22-18-7-8-19(18)23(22)25/h16-24H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyMLLFLFURNHNSKX-IXBNPGJWSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The IUPAC name of 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane (CID 174245182) is 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane.
What is the SMILES notation for 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The canonical SMILES for 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane is CCCCC(CCSC)C[C@H](C)CCC12C3CCC3C1C1C3CCC3C12.
What is the InChIKey of 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The InChIKey is MLLFLFURNHNSKX-IXBNPGJWSA-N. The full InChI is InChI=1S/C25H42S/c1-4-5-6-17(12-14-26-3)15-16(2)11-13-25-21-10-9-20(21)24(25)22-18-7-8-19(18)23(22)25/h16-24H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane has a molecular weight of 374.68 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane is sourced from PubChem (CID 174245182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).