3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran

C16H28S — CID 146284116

IUPAC3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran
SMILESCC1SC(C(C)C2CC2)C(C)C2(C)CCCC12
InChIInChI=1S/C16H28S/c1-10(13-7-8-13)15-11(2)16(4)9-5-6-14(16)12(3)17-15/h10-15H,5-9H2,1-4H3
InChIKeyOTBWMSXAIACPKZ-UHFFFAOYSA-N
MW252.47 g/mol
LogP4.98
Rot. Bonds2

About 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran

3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran (PubChem CID 146284116) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran
PubChem CID146284116
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran
SMILESCC1SC(C(C)C2CC2)C(C)C2(C)CCCC12
InChIInChI=1S/C16H28S/c1-10(13-7-8-13)15-11(2)16(4)9-5-6-14(16)12(3)17-15/h10-15H,5-9H2,1-4H3
InChIKeyOTBWMSXAIACPKZ-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran?
The IUPAC name of 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran (CID 146284116) is 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran.
What is the SMILES notation for 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran?
The canonical SMILES for 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran is CC1SC(C(C)C2CC2)C(C)C2(C)CCCC12.
What is the InChIKey of 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran?
The InChIKey is OTBWMSXAIACPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-10(13-7-8-13)15-11(2)16(4)9-5-6-14(16)12(3)17-15/h10-15H,5-9H2,1-4H3.
What are the key properties of 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran?
3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran has a molecular weight of 252.47 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)-1,4,4a-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]thiopyran is sourced from PubChem (CID 146284116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).