1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one

C20H30OS — CID 10615540

IUPAC1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCS2
InChIInChI=1S/C20H30OS/c1-7-8-9-17(21)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-22-18/h12-13H,7-11H2,1-6H3
InChIKeyUUUXOINBGSTWMN-UHFFFAOYSA-N
MW318.53 g/mol
LogP6.13
Rot. Bonds4

About 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one

1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one (PubChem CID 10615540) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one.

Molecular Properties

Compound Name1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one
PubChem CID10615540
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCS2
InChIInChI=1S/C20H30OS/c1-7-8-9-17(21)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-22-18/h12-13H,7-11H2,1-6H3
InChIKeyUUUXOINBGSTWMN-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Isopropylthioxanthone
CID 79633
2,4-Diethylthioxanthone
CID 122825
Thiochroman-4-one
CID 19048
4-Isopropylthioxanthone
CID 158403
2-Methylthioxanthone
CID 27479
2,3-dihydro-6-methyl-4H-1-benzothiopyran-4-one
CID 81380
6-Methyl-2-phenyl-2,3-dihydrothiochromen-4-one
CID 244695
1-(7-Tert-butyl-3,3-dimethyl-2,3-dihydrobenzo[b]thiophen-5-yl)-butan-1-one
CID 10851091
2,2-dimethyl-3,4-dihydro-2H-1-benzothiopyran-4-one
CID 824876
6-Methyl-2-phenyl-4H-1-benzothiopyran-4-one
CID 244691
4-Methyl-9H-thioxanthen-9-one
CID 3021152
4-Ethyl-thioxanthen-9-one
CID 10490238

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one?
The IUPAC name of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one (CID 10615540) is 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one.
What is the SMILES notation for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one?
The canonical SMILES for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one is CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCS2.
What is the InChIKey of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one?
The InChIKey is UUUXOINBGSTWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30OS/c1-7-8-9-17(21)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-22-18/h12-13H,7-11H2,1-6H3.
What are the key properties of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one?
1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one has a molecular weight of 318.53 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)pentan-1-one is sourced from PubChem (CID 10615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).