(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol

C13H20S — CID 88955466

IUPAC(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol
SMILESCC1(CS)CCC2C3C4CCC4C3C21
InChIInChI=1S/C13H20S/c1-13(6-14)5-4-9-10-7-2-3-8(7)11(10)12(9)13/h7-12,14H,2-6H2,1H3
InChIKeyWERITDBUKNQSMD-UHFFFAOYSA-N
MW208.37 g/mol
LogP3.23
Rot. Bonds1

About (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol

(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol (PubChem CID 88955466) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol.

Molecular Properties

Compound Name(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol
PubChem CID88955466
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol
SMILESCC1(CS)CCC2C3C4CCC4C3C21
InChIInChI=1S/C13H20S/c1-13(6-14)5-4-9-10-7-2-3-8(7)11(10)12(9)13/h7-12,14H,2-6H2,1H3
InChIKeyWERITDBUKNQSMD-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 53.23
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 (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol?
The IUPAC name of (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol (CID 88955466) is (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol.
What is the SMILES notation for (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol?
The canonical SMILES for (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol is CC1(CS)CCC2C3C4CCC4C3C21.
What is the InChIKey of (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol?
The InChIKey is WERITDBUKNQSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-13(6-14)5-4-9-10-7-2-3-8(7)11(10)12(9)13/h7-12,14H,2-6H2,1H3.
What are the key properties of (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol?
(3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol has a molecular weight of 208.37 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-tetracyclo[5.4.0.02,6.08,11]undecanyl)methanethiol is sourced from PubChem (CID 88955466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).