4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol

C14H26OS — CID 118227801

IUPAC4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol
SMILESCC1C(C)C2SCCC(C)(C)C2C(C)C1O
InChIInChI=1S/C14H26OS/c1-8-9(2)13-11(10(3)12(8)15)14(4,5)6-7-16-13/h8-13,15H,6-7H2,1-5H3
InChIKeyQYYSYUQEUXWEHT-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.42
Rot. Bonds

About 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol

4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol (PubChem CID 118227801) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol.

Molecular Properties

Compound Name4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol
PubChem CID118227801
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol
SMILESCC1C(C)C2SCCC(C)(C)C2C(C)C1O
InChIInChI=1S/C14H26OS/c1-8-9(2)13-11(10(3)12(8)15)14(4,5)6-7-16-13/h8-13,15H,6-7H2,1-5H3
InChIKeyQYYSYUQEUXWEHT-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol?
The IUPAC name of 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol (CID 118227801) is 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol.
What is the SMILES notation for 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol?
The canonical SMILES for 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol is CC1C(C)C2SCCC(C)(C)C2C(C)C1O.
What is the InChIKey of 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol?
The InChIKey is QYYSYUQEUXWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-8-9(2)13-11(10(3)12(8)15)14(4,5)6-7-16-13/h8-13,15H,6-7H2,1-5H3.
What are the key properties of 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol?
4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol has a molecular weight of 242.43 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,7,8-pentamethyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-6-ol is sourced from PubChem (CID 118227801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).