1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran

C10H16S — CID 126684443

IUPAC1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran
SMILESCS1(C)CCCC2=CC=CC21
InChIInChI=1S/C10H16S/c1-11(2)8-4-6-9-5-3-7-10(9)11/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyZMHXHPXMNNLOKQ-UHFFFAOYSA-N
MW168.31 g/mol
LogP2.71
Rot. Bonds

About 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran

1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran (PubChem CID 126684443) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran.

Molecular Properties

Compound Name1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran
PubChem CID126684443
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran
SMILESCS1(C)CCCC2=CC=CC21
InChIInChI=1S/C10H16S/c1-11(2)8-4-6-9-5-3-7-10(9)11/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyZMHXHPXMNNLOKQ-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,3a-tetrahydropentalene;ethane
CID 91210695
ethane;4-methyl-2,3,3a,4-tetrahydro-1H-indene
CID 145030095
tricyclo[9.3.0.03,7]tetradeca-1(14),4,6,12-tetraene
CID 90904162
8-methyl-3,4,8,8a-tetrahydro-2H-thiochromene
CID 123520263
1,2,3,4,5,5a-hexahydroheptalene
CID 91574943
cobalt;1-cyclopenta-2,4-dien-1-ylcycloocta-1,3-diene
CID 159396232
6-methyl-4,5,6,7-tetrahydro-3aH-indene
CID 91083284
cobalt;5-cyclopenta-1,3-dien-1-yl-1-methylcyclopenta-1,3-diene
CID 159859383
5-methylcyclohexa-1,3-dien-1-amine
CID 67612284
1-cyclooctylcycloocta-1,3-diene
CID 154370011
(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
CID 12714337
1-(5-methylcyclohepta-1,3-dien-1-yl)ethanone
CID 91374956

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran?
The IUPAC name of 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran (CID 126684443) is 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran.
What is the SMILES notation for 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran?
The canonical SMILES for 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran is CS1(C)CCCC2=CC=CC21.
What is the InChIKey of 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran?
The InChIKey is ZMHXHPXMNNLOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-11(2)8-4-6-9-5-3-7-10(9)11/h3,5,7,10H,4,6,8H2,1-2H3.
What are the key properties of 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran?
1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran has a molecular weight of 168.31 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran is sourced from PubChem (CID 126684443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).