6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide

C13H24OS — CID 158178290

IUPAC6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide
SMILESC=S1(=O)CCCC2CC(C(C)(C)C)CC21
InChIInChI=1S/C13H24OS/c1-13(2,3)11-8-10-6-5-7-15(4,14)12(10)9-11/h10-12H,4-9H2,1-3H3
InChIKeyXKBXWLNDCXZCLW-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.94
Rot. Bonds

About 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide

6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide (PubChem CID 158178290) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide.

Molecular Properties

Compound Name6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide
PubChem CID158178290
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide
SMILESC=S1(=O)CCCC2CC(C(C)(C)C)CC21
InChIInChI=1S/C13H24OS/c1-13(2,3)11-8-10-6-5-7-15(4,14)12(10)9-11/h10-12H,4-9H2,1-3H3
InChIKeyXKBXWLNDCXZCLW-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide with MolForge

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Related Compounds

(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
16-tert-butyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 123410307
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2,3-dimethylbutan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59955489
2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
CID 57180038
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
(1S)-3-tert-butylcyclopentane-1-carbaldehyde
CID 176741692
4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 123237411
6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 43185318

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide?
The IUPAC name of 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide (CID 158178290) is 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide.
What is the SMILES notation for 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide?
The canonical SMILES for 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide is C=S1(=O)CCCC2CC(C(C)(C)C)CC21.
What is the InChIKey of 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide?
The InChIKey is XKBXWLNDCXZCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-13(2,3)11-8-10-6-5-7-15(4,14)12(10)9-11/h10-12H,4-9H2,1-3H3.
What are the key properties of 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide?
6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide has a molecular weight of 228.40 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-methylidene-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran 1-oxide is sourced from PubChem (CID 158178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).