(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol

C11H20S — CID 88900416

IUPAC(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
SMILESCC1(C)CCCC2(CS)CCC12
InChIInChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3
InChIKeyZPCAGMFCJJBJOL-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.52
Rot. Bonds1

About (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol

(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol (PubChem CID 88900416) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol.

Molecular Properties

Compound Name(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
PubChem CID88900416
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
SMILESCC1(C)CCCC2(CS)CCC12
InChIInChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3
InChIKeyZPCAGMFCJJBJOL-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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

(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 158276597
(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
CID 162856905
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 167101615
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1S,2S,7S,10R,11S,12R)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-ol
CID 7002179

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The IUPAC name of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol (CID 88900416) is (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol.
What is the SMILES notation for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The canonical SMILES for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol is CC1(C)CCCC2(CS)CCC12.
What is the InChIKey of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
The InChIKey is ZPCAGMFCJJBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-10(2)5-3-6-11(8-12)7-4-9(10)11/h9,12H,3-8H2,1-2H3.
What are the key properties of (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol?
(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol has a molecular weight of 184.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol is sourced from PubChem (CID 88900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).