3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol

C10H18S — CID 142168890

IUPAC3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol
SMILESCC1C(C)C(S)C2CC2C1C
InChIInChI=1S/C10H18S/c1-5-6(2)8-4-9(8)10(11)7(5)3/h5-11H,4H2,1-3H3
InChIKeyYELUSWQMILIGJR-UHFFFAOYSA-N
MW170.32 g/mol
LogP2.84
Rot. Bonds

About 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol

3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol (PubChem CID 142168890) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol.

Molecular Properties

Compound Name3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol
PubChem CID142168890
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol
SMILESCC1C(C)C(S)C2CC2C1C
InChIInChI=1S/C10H18S/c1-5-6(2)8-4-9(8)10(11)7(5)3/h5-11H,4H2,1-3H3
InChIKeyYELUSWQMILIGJR-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
CID 163604694
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
1,2,3-trimethyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene
CID 59883784
6,8,10-trimethylpentacyclo[7.5.0.02,7.03,5.011,14]tetradecane-13-thiol
CID 174352622
3,7,8-trimethylbicyclo[4.2.0]octane
CID 58950408
2-methyl-3-(2-methylcyclopropyl)bicyclo[2.1.0]pentane
CID 91187285
2,7,9,10-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 90983654
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
1,2,3,4,5,6,7-heptamethylcycloheptane
CID 58641136
2-methylcyclopropane-1-thiol
CID 123630782

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol?
The IUPAC name of 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol (CID 142168890) is 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol.
What is the SMILES notation for 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol?
The canonical SMILES for 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol is CC1C(C)C(S)C2CC2C1C.
What is the InChIKey of 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol?
The InChIKey is YELUSWQMILIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-5-6(2)8-4-9(8)10(11)7(5)3/h5-11H,4H2,1-3H3.
What are the key properties of 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol?
3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol has a molecular weight of 170.32 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylbicyclo[4.1.0]heptane-2-thiol is sourced from PubChem (CID 142168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).