(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol

C11H20S — CID 88900416

IUPAC(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
SMILESCC1(C)CCCC2(CS)CCC12
InChIInChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3
InChIKeyZPCAGMFCJJBJOL-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.52
Rot. Bonds1

About (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol

(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol (PubChem CID 88900416) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol.

Molecular Properties

Compound Name(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
PubChem CID88900416
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
SMILESCC1(C)CCCC2(CS)CCC12
InChIInChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3
InChIKeyZPCAGMFCJJBJOL-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The IUPAC name of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol (CID 88900416) is (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol.
What is the SMILES notation for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The canonical SMILES for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol is CC1(C)CCCC2(CS)CCC12.
What is the InChIKey of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The InChIKey is ZPCAGMFCJJBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3.
What are the key properties of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol has a molecular weight of 184.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol is sourced from PubChem (CID 88900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).