2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol

C13H24OS — CID 19762350

IUPAC2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol
SMILESCC1(C)C2CCC(CCSCCO)C1C2
InChIInChI=1S/C13H24OS/c1-13(2)11-4-3-10(12(13)9-11)5-7-15-8-6-14/h10-12,14H,3-9H2,1-2H3
InChIKeyJEDDGAWCRBNPCW-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol

2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol (PubChem CID 19762350) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol
PubChem CID19762350
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol
SMILESCC1(C)C2CCC(CCSCCO)C1C2
InChIInChI=1S/C13H24OS/c1-13(2)11-4-3-10(12(13)9-11)5-7-15-8-6-14/h10-12,14H,3-9H2,1-2H3
InChIKeyJEDDGAWCRBNPCW-UHFFFAOYSA-N
XLogP3.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol (CID 19762350) is 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol is CC1(C)C2CCC(CCSCCO)C1C2.
What is the InChIKey of 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol?
The InChIKey is JEDDGAWCRBNPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-13(2)11-4-3-10(12(13)9-11)5-7-15-8-6-14/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol?
2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol has a molecular weight of 228.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol is sourced from PubChem (CID 19762350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).