(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol

C11H20S — CID 135208488

IUPAC(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol
SMILESCCC1C2CC[C@@](S)(CC)[C@@]12C
InChIInChI=1S/C11H20S/c1-4-8-9-6-7-11(12,5-2)10(8,9)3/h8-9,12H,4-7H2,1-3H3/t8?,9?,10-,11-/m0/s1
InChIKeyBXOBQTWYRUUQIX-TVUZUIDESA-N
MW184.35 g/mol
LogP3.52
Rot. Bonds2

About (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol

(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol (PubChem CID 135208488) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol.

Molecular Properties

Compound Name(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol
PubChem CID135208488
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol
SMILESCCC1C2CC[C@@](S)(CC)[C@@]12C
InChIInChI=1S/C11H20S/c1-4-8-9-6-7-11(12,5-2)10(8,9)3/h8-9,12H,4-7H2,1-3H3/t8?,9?,10-,11-/m0/s1
InChIKeyBXOBQTWYRUUQIX-TVUZUIDESA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.52
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

7-ethyl-1-methylbicyclo[2.2.1]heptane
CID 143617242
6-ethyl-1,2,2,4,4-pentamethylbicyclo[3.1.0]hexane
CID 123368889
1,1-dimethylcyclopropane;1-ethyl-1-methylcyclopropane
CID 143562468
1,2-diethylcycloheptane-1-thiol
CID 19850360
1,3-diethyl-1,2,2-trimethylcyclopentane
CID 123762745
azane;2-ethyl-1,1-dimethylcyclobutane
CID 174315226
acetylene;4-ethyl-1,1-dimethylcyclohexane
CID 142009722
2-ethyltricyclo[4.2.0.01,3]octane
CID 123607401
4-ethyl-4-methylcyclohexane-1-thiol
CID 148627567
CID 173483395
CID 173483395
2,6-diethyl-1-methylbicyclo[3.1.1]heptane
CID 123140222
(1R,2R,5S)-6-ethyl-5-methylbicyclo[3.1.0]hexan-2-ol
CID 143252497

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol?
The IUPAC name of (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol (CID 135208488) is (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol.
What is the SMILES notation for (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol?
The canonical SMILES for (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol is CCC1C2CC[C@@](S)(CC)[C@@]12C.
What is the InChIKey of (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol?
The InChIKey is BXOBQTWYRUUQIX-TVUZUIDESA-N. The full InChI is InChI=1S/C11H20S/c1-4-8-9-6-7-11(12,5-2)10(8,9)3/h8-9,12H,4-7H2,1-3H3/t8?,9?,10-,11-/m0/s1.
What are the key properties of (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol?
(1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2,6-diethyl-1-methylbicyclo[3.1.0]hexane-2-thiol is sourced from PubChem (CID 135208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).