bicyclo[4.1.0]heptane-7-thiol

C7H12S — CID 91534790

IUPACbicyclo[4.1.0]heptane-7-thiol
SMILESSC1C2CCCCC12
InChIInChI=1S/C7H12S/c8-7-5-3-1-2-4-6(5)7/h5-8H,1-4H2
InChIKeyBVTRVKSBMVMHIB-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.10
Rot. Bonds

About bicyclo[4.1.0]heptane-7-thiol

bicyclo[4.1.0]heptane-7-thiol (PubChem CID 91534790) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is bicyclo[4.1.0]heptane-7-thiol.

Molecular Properties

Compound Namebicyclo[4.1.0]heptane-7-thiol
PubChem CID91534790
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Namebicyclo[4.1.0]heptane-7-thiol
SMILESSC1C2CCCCC12
InChIInChI=1S/C7H12S/c8-7-5-3-1-2-4-6(5)7/h5-8H,1-4H2
InChIKeyBVTRVKSBMVMHIB-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.10
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

tricyclo[5.2.1.02,6]decane-10-thiol
CID 89269654
(1S,2S,6R,7R)-tricyclo[5.4.0.02,6]undecane
CID 101375325
tricyclo[5.5.0.02,6]dodecane
CID 578151
tricyclo[5.4.0.08,11]undecane
CID 176586412
pentacyclo[10.8.0.02,11.06,17.07,16]icosane
CID 101138772
cis-(1R,2S)-cycloheptane-1,2-dithiol
CID 102083621
CID 174137705
CID 174137705
cis-(1S,2R)-2-fluorocyclohexane-1-thiol
CID 160810727
1-fluoro-4-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 122679458
(2S,7R)-tricyclo[6.1.1.02,7]decane
CID 15939125
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
(1R,8R)-9-methylbicyclo[6.1.0]nonane
CID 12870202

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]heptane-7-thiol?
The IUPAC name of bicyclo[4.1.0]heptane-7-thiol (CID 91534790) is bicyclo[4.1.0]heptane-7-thiol.
What is the SMILES notation for bicyclo[4.1.0]heptane-7-thiol?
The canonical SMILES for bicyclo[4.1.0]heptane-7-thiol is SC1C2CCCCC12.
What is the InChIKey of bicyclo[4.1.0]heptane-7-thiol?
The InChIKey is BVTRVKSBMVMHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c8-7-5-3-1-2-4-6(5)7/h5-8H,1-4H2.
What are the key properties of bicyclo[4.1.0]heptane-7-thiol?
bicyclo[4.1.0]heptane-7-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]heptane-7-thiol is sourced from PubChem (CID 91534790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).