3-methyltricyclo[4.2.0.02,5]octane-1-thiol

C9H14S — CID 167291455

IUPAC3-methyltricyclo[4.2.0.02,5]octane-1-thiol
SMILESCC1CC2C3CCC3(S)C12
InChIInChI=1S/C9H14S/c1-5-4-6-7-2-3-9(7,10)8(5)6/h5-8,10H,2-4H2,1H3
InChIKeyHCIIGJQHKFZPRJ-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.35
Rot. Bonds

About 3-methyltricyclo[4.2.0.02,5]octane-1-thiol

3-methyltricyclo[4.2.0.02,5]octane-1-thiol (PubChem CID 167291455) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3-methyltricyclo[4.2.0.02,5]octane-1-thiol.

Molecular Properties

Compound Name3-methyltricyclo[4.2.0.02,5]octane-1-thiol
PubChem CID167291455
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3-methyltricyclo[4.2.0.02,5]octane-1-thiol
SMILESCC1CC2C3CCC3(S)C12
InChIInChI=1S/C9H14S/c1-5-4-6-7-2-3-9(7,10)8(5)6/h5-8,10H,2-4H2,1H3
InChIKeyHCIIGJQHKFZPRJ-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyltricyclo[4.2.0.02,5]octane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dimethylbutan-2-yl)-3-methyltricyclo[4.2.0.02,5]octane
CID 123152967
2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol
CID 126549041
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
4-methyltetracyclo[3.3.0.01,6.02,7]octane
CID 123988822
(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 88800887
CID 163656362
CID 163656362
2,8-dimethyltricyclo[5.3.0.02,5]decan-6-ol
CID 130146858
(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 70838927
2,6-dimethylbicyclo[3.2.0]heptane
CID 91170917
2',3-dimethylspiro[bicyclo[3.1.0]hexane-6,1'-cyclobutane]
CID 91319606
[(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]-methylazanide
CID 163135876
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-3,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67651608

Frequently Asked Questions

What is the IUPAC name of 3-methyltricyclo[4.2.0.02,5]octane-1-thiol?
The IUPAC name of 3-methyltricyclo[4.2.0.02,5]octane-1-thiol (CID 167291455) is 3-methyltricyclo[4.2.0.02,5]octane-1-thiol.
What is the SMILES notation for 3-methyltricyclo[4.2.0.02,5]octane-1-thiol?
The canonical SMILES for 3-methyltricyclo[4.2.0.02,5]octane-1-thiol is CC1CC2C3CCC3(S)C12.
What is the InChIKey of 3-methyltricyclo[4.2.0.02,5]octane-1-thiol?
The InChIKey is HCIIGJQHKFZPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-5-4-6-7-2-3-9(7,10)8(5)6/h5-8,10H,2-4H2,1H3.
What are the key properties of 3-methyltricyclo[4.2.0.02,5]octane-1-thiol?
3-methyltricyclo[4.2.0.02,5]octane-1-thiol has a molecular weight of 154.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltricyclo[4.2.0.02,5]octane-1-thiol is sourced from PubChem (CID 167291455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).