(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol

C10H18S — CID 89330907

IUPAC(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol
SMILESCC1(C)C2CCC1(CS)CC2
InChIInChI=1S/C10H18S/c1-9(2)8-3-5-10(9,7-11)6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyLACNQHUIHBTGFB-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.13
Rot. Bonds1

About (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol

(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol (PubChem CID 89330907) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol.

Molecular Properties

Compound Name(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol
PubChem CID89330907
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol
SMILESCC1(C)C2CCC1(CS)CC2
InChIInChI=1S/C10H18S/c1-9(2)8-3-5-10(9,7-11)6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyLACNQHUIHBTGFB-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.13
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 (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol?
The IUPAC name of (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol (CID 89330907) is (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol.
What is the SMILES notation for (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol?
The canonical SMILES for (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol is CC1(C)C2CCC1(CS)CC2.
What is the InChIKey of (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol?
The InChIKey is LACNQHUIHBTGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-9(2)8-3-5-10(9,7-11)6-4-8/h8,11H,3-7H2,1-2H3.
What are the key properties of (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol?
(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol has a molecular weight of 170.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanethiol is sourced from PubChem (CID 89330907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).