2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol

C11H20OS — CID 123266946

IUPAC2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol
SMILESCC1=CCC(CCSCO)C1(C)C
InChIInChI=1S/C11H20OS/c1-9-4-5-10(11(9,2)3)6-7-13-8-12/h4,10,12H,5-8H2,1-3H3
InChIKeyNUZUHBCPAPKJBG-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.05
Rot. Bonds4

About 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol

2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol (PubChem CID 123266946) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol.

Molecular Properties

Compound Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol
PubChem CID123266946
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol
SMILESCC1=CCC(CCSCO)C1(C)C
InChIInChI=1S/C11H20OS/c1-9-4-5-10(11(9,2)3)6-7-13-8-12/h4,10,12H,5-8H2,1-3H3
InChIKeyNUZUHBCPAPKJBG-UHFFFAOYSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol?
The IUPAC name of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol (CID 123266946) is 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol.
What is the SMILES notation for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol?
The canonical SMILES for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol is CC1=CCC(CCSCO)C1(C)C.
What is the InChIKey of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol?
The InChIKey is NUZUHBCPAPKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-9-4-5-10(11(9,2)3)6-7-13-8-12/h4,10,12H,5-8H2,1-3H3.
What are the key properties of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol?
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol has a molecular weight of 200.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylsulfanylmethanol is sourced from PubChem (CID 123266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).