12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane

C15H22S — CID 146431991

IUPAC12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane
SMILESCSCC1C23CCCC1(C2)C1C2CC2C1C3
InChIInChI=1S/C15H22S/c1-16-7-12-14-3-2-4-15(12,8-14)13-10-5-9(10)11(13)6-14/h9-13H,2-8H2,1H3
InChIKeyDMNTYKAITRCTKK-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.81
Rot. Bonds2

About 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane

12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane (PubChem CID 146431991) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane.

Molecular Properties

Compound Name12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane
PubChem CID146431991
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane
SMILESCSCC1C23CCCC1(C2)C1C2CC2C1C3
InChIInChI=1S/C15H22S/c1-16-7-12-14-3-2-4-15(12,8-14)13-10-5-9(10)11(13)6-14/h9-13H,2-8H2,1H3
InChIKeyDMNTYKAITRCTKK-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

heptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane-9,15-diamine
CID 135013897
2,3-bis(methylsulfanyl)spiro[3.4]octane
CID 146434673
hexacyclo[6.5.1.01,5.05,12.07,11.09,13]tetradecane
CID 177393049
(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
CID 18293472
2-(methylsulfanylmethyl)bicyclo[3.1.0]hexane
CID 90842879
[(2R)-spiro[2.3]hexan-2-yl]methanol
CID 129372224
5,8-dimethylspiro[3.4]octane;propane
CID 90899958
methylsulfanylmethylcyclohexane;propane
CID 90890228
5-(3,3,4-trimethyl-1-bicyclo[2.2.0]hexanyl)tricyclo[4.1.0.02,4]heptane
CID 163918027
(1R,2S,4R,5R,7S,9S)-8-methoxytetracyclo[7.1.0.02,4.05,7]decane
CID 98557846
[1-(methylsulfanylmethyl)cyclobutyl]methanol
CID 139383517
ethane;1-(methoxymethyl)-1,2-dimethylcyclobutane;3-methylspiro[3.3]heptane
CID 164868577

Frequently Asked Questions

What is the IUPAC name of 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane?
The IUPAC name of 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane (CID 146431991) is 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane.
What is the SMILES notation for 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane?
The canonical SMILES for 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane is CSCC1C23CCCC1(C2)C1C2CC2C1C3.
What is the InChIKey of 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane?
The InChIKey is DMNTYKAITRCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-16-7-12-14-3-2-4-15(12,8-14)13-10-5-9(10)11(13)6-14/h9-13H,2-8H2,1H3.
What are the key properties of 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane?
12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane has a molecular weight of 234.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(methylsulfanylmethyl)pentacyclo[6.3.1.11,8.02,6.03,5]tridecane is sourced from PubChem (CID 146431991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).