2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane

C14H22S2 — CID 11780077

IUPAC2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane
SMILESCC1=C(C)C(CC2SCCCS2)C(C)=C1C
InChIInChI=1S/C14H22S2/c1-9-10(2)12(4)13(11(9)3)8-14-15-6-5-7-16-14/h13-14H,5-8H2,1-4H3
InChIKeyCGERBGAOLDKFJP-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.88
Rot. Bonds2

About 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane

2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane (PubChem CID 11780077) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane
PubChem CID11780077
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane
SMILESCC1=C(C)C(CC2SCCCS2)C(C)=C1C
InChIInChI=1S/C14H22S2/c1-9-10(2)12(4)13(11(9)3)8-14-15-6-5-7-16-14/h13-14H,5-8H2,1-4H3
InChIKeyCGERBGAOLDKFJP-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134919707
3,4,5-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988752
1,4-Dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene
CID 91475397
Ethane;2,3,4,5-tetramethyl-2,3-dihydrothiophene
CID 144689703
(3E)-3-(3-methylbutan-2-ylidene)thiane
CID 146324155
Trimethyl-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-lambda4-sulfane
CID 155397114
4-(3-Methylbut-2-en-2-yl)thiane
CID 167143172
2-[(2,3,4,5-Tetramethylcyclopenta-1,4-dien-1-yl)methyl]-1,3-dithiane
CID 10858040
2-[(2,3,4,5-Tetramethylcyclopenta-1,3-dien-1-yl)methyl]-1,3-dithiane
CID 10999626
1,2,3,5-Tetramethyl-4-propylsulfanylcyclopenta-1,3-diene
CID 71347436
1,2,3,4-Tetramethyl-5-(2-methylsulfanylethyl)cyclopenta-1,3-diene
CID 85700157
5-[Bis(ethylsulfanyl)methyl]-1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 101840872

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane?
The IUPAC name of 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane (CID 11780077) is 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane?
The canonical SMILES for 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane is CC1=C(C)C(CC2SCCCS2)C(C)=C1C.
What is the InChIKey of 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane?
The InChIKey is CGERBGAOLDKFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-9-10(2)12(4)13(11(9)3)8-14-15-6-5-7-16-14/h13-14H,5-8H2,1-4H3.
What are the key properties of 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane?
2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane has a molecular weight of 254.46 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane is sourced from PubChem (CID 11780077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).