2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol

C10H18OS — CID 2827615

IUPAC2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
SMILESCC1CC(O)C2CCCCC2S1
InChIInChI=1S/C10H18OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-11H,2-6H2,1H3
InChIKeyCWIVGUWZIZKJQN-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.43
Rot. Bonds

About 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol

2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol (PubChem CID 2827615) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
PubChem CID2827615
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
SMILESCC1CC(O)C2CCCCC2S1
InChIInChI=1S/C10H18OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-11H,2-6H2,1H3
InChIKeyCWIVGUWZIZKJQN-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,8-difluoro-4-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-6-ol
CID 141803195
6-fluoro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
CID 145832934
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
cis-(1R,2S)-2-(1,3-dithian-2-ylmethyl)cyclohexan-1-ol
CID 135038715
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587
2,3,4,4a,5,6,7,8-Octahydrothiochromen-8a-ol
CID 322113
2-(2-Methyl-1,3-dithian-2-yl)cyclohexan-1-ol
CID 18363966
2-Ethyl-3-octadecylsulfanylcyclohexan-1-ol
CID 20462251
1-Cyclohexyl-3-ethylsulfanylpropan-2-ol
CID 21710567
1-Butylsulfanyl-3-cyclohexylpropan-2-ol
CID 22014258
2-(1,3-Dithian-2-yl)cyclohexan-1-ol
CID 22891764
1-Cyclohexyl-2-(2-cyclohexyl-2-hydroxyethyl)sulfanylethanol
CID 57043704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol?
The IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol (CID 2827615) is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol.
What is the SMILES notation for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol?
The canonical SMILES for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol is CC1CC(O)C2CCCCC2S1.
What is the InChIKey of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol?
The InChIKey is CWIVGUWZIZKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-11H,2-6H2,1H3.
What are the key properties of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol?
2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol has a molecular weight of 186.32 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol is sourced from PubChem (CID 2827615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).