2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C12H22S — CID 139492923

IUPAC2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCSC1CC2CCCCC2C1C
InChIInChI=1S/C12H22S/c1-3-13-12-8-10-6-4-5-7-11(10)9(12)2/h9-12H,3-8H2,1-2H3
InChIKeyQQDJDCAVIXRAEK-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.95
Rot. Bonds2

About 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 139492923) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID139492923
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCSC1CC2CCCCC2C1C
InChIInChI=1S/C12H22S/c1-3-13-12-8-10-6-4-5-7-11(10)9(12)2/h9-12H,3-8H2,1-2H3
InChIKeyQQDJDCAVIXRAEK-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
CID 90841263
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
(1S,3R,4aR,8aS)-1,3-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751792
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
7-methylbicyclo[4.1.0]heptane;propane
CID 143683188
1-ethylsulfanyl-2-fluorocyclohexane
CID 66796045
cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane
CID 130847534
2-ethylsulfanylcyclohexane-1-thiol
CID 20564650
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene
CID 162302290
(2-methylcyclopropyl)cyclooctane
CID 19768877
(9S,15R,20R)-10,14-dimethyl-12-methylidenepentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 162288141

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 139492923) is 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCSC1CC2CCCCC2C1C.
What is the InChIKey of 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is QQDJDCAVIXRAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-13-12-8-10-6-4-5-7-11(10)9(12)2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 198.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 139492923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).