(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

C12H22OS — CID 7076969

IUPAC(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCCS[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C12H22OS/c1-5-14-10-6-8-9(11(8,2)3)7-12(10,4)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+,12+/m1/s1
InChIKeyPLYPEPUHGIDMKG-WDCWCFNPSA-N
MW214.37 g/mol
LogP2.93
Rot. Bonds2

About (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (PubChem CID 7076969) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
PubChem CID7076969
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCCS[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C12H22OS/c1-5-14-10-6-8-9(11(8,2)3)7-12(10,4)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+,12+/m1/s1
InChIKeyPLYPEPUHGIDMKG-WDCWCFNPSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol with MolForge

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Related Compounds

4-iodo-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 72796713
(1S,6R)-4-methoxy-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 59057770
(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 3073844
(1S,3R,4S,6R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane-3,4-diol
CID 23268227
(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol
CID 11139315
trans-(1R,2S)-1-(aminomethyl)-2-ethylsulfanylcyclobutan-1-ol
CID 95757363
[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 138976454
3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 155663554
(1R,3S,6S)-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 171591004
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 13148708
(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane
CID 134888977
(1R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
CID 98083759

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (CID 7076969) is (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is CCS[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C.
What is the InChIKey of (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The InChIKey is PLYPEPUHGIDMKG-WDCWCFNPSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-14-10-6-8-9(11(8,2)3)7-12(10,4)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+,12+/m1/s1.
What are the key properties of (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
(1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol has a molecular weight of 214.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6R)-4-ethylsulfanyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 7076969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).