3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol

C11H16OS — CID 141210750

IUPAC3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
SMILESCC1(C)CSC2=CC=CCC2C1O
InChIInChI=1S/C11H16OS/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-4,6,8,10,12H,5,7H2,1-2H3
InChIKeyZEOJLLWEVLXIPI-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.58
Rot. Bonds

About 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol

3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol (PubChem CID 141210750) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
PubChem CID141210750
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
SMILESCC1(C)CSC2=CC=CCC2C1O
InChIInChI=1S/C11H16OS/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-4,6,8,10,12H,5,7H2,1-2H3
InChIKeyZEOJLLWEVLXIPI-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-Cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
CID 59999978
2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
CID 89012775
(7Z)-4,4,6,8-tetramethyl-2,3,5,6-tetrahydrothiocin-5-ol
CID 134355384
6-Bromo-3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
CID 141011073
3,4,4a,5-tetrahydro-2H-thiochromen-2-ol
CID 141455226
4-(Thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol
CID 163978675
3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
CID 174812714
1-[2-(2-Hydroxypropylsulfanyl)ethylsulfanyl]-3-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ol
CID 177739807
6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 3783547
(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 7102038
(2R,4S,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877954
(2S,4S,4aS,8aS)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-ol
CID 11877955

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The IUPAC name of 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol (CID 141210750) is 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol.
What is the SMILES notation for 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The canonical SMILES for 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol is CC1(C)CSC2=CC=CCC2C1O.
What is the InChIKey of 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
The InChIKey is ZEOJLLWEVLXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-4,6,8,10,12H,5,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol?
3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol has a molecular weight of 196.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol is sourced from PubChem (CID 141210750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).