2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene

C13H22S — CID 172855637

IUPAC2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene
SMILESCC(C)(C)C1CCC2=C(CCCC2)S1
InChIInChI=1S/C13H22S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h12H,4-9H2,1-3H3
InChIKeyYQZBQDHTRSNIRV-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.76
Rot. Bonds

About 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene

2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene (PubChem CID 172855637) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene.

Molecular Properties

Compound Name2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene
PubChem CID172855637
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene
SMILESCC(C)(C)C1CCC2=C(CCCC2)S1
InChIInChI=1S/C13H22S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h12H,4-9H2,1-3H3
InChIKeyYQZBQDHTRSNIRV-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 19799650
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CID 89120744
3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene
CID 153453271
2-tert-butyl-5-methyl-2,3-dihydrothiophene
CID 66656604
tert-butyl-(5-cyclopentylidenecyclooctyl)oxy-dimethylsilane
CID 10638575
(2R)-2-methyl-3,4,5,6,7,8-hexahydro-2H-chromene
CID 11073613
(1Z)-bicyclo[10.8.0]icos-1(12)-ene
CID 5377998
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
N-[butyl-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)-methylsilyl]-2-methylpropan-2-amine
CID 160555782
6-methylbicyclo[3.1.1]hept-1(6)-ene
CID 143372667

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene?
The IUPAC name of 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene (CID 172855637) is 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene.
What is the SMILES notation for 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene?
The canonical SMILES for 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene is CC(C)(C)C1CCC2=C(CCCC2)S1.
What is the InChIKey of 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene?
The InChIKey is YQZBQDHTRSNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h12H,4-9H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene?
2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene has a molecular weight of 210.39 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene is sourced from PubChem (CID 172855637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).