1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane

C9H16S — CID 13212214

IUPAC1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane
SMILESCC1(C)CSCC2(C)CC12
InChIInChI=1S/C9H16S/c1-8(2)5-10-6-9(3)4-7(8)9/h7H,4-6H2,1-3H3
InChIKeyHLBDTNFDBHNLIZ-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.79
Rot. Bonds

About 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane

1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane (PubChem CID 13212214) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane
PubChem CID13212214
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane
SMILESCC1(C)CSCC2(C)CC12
InChIInChI=1S/C9H16S/c1-8(2)5-10-6-9(3)4-7(8)9/h7H,4-6H2,1-3H3
InChIKeyHLBDTNFDBHNLIZ-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3,3-Ditert-butylthiane
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4-(2,2-Dimethylpropyl)thiane
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3,7,7-Trimethyl-2-thiabicyclo[4.1.0]heptane
CID 57185238
3,4,4-Trimethylthiane
CID 57745308
3,3-Di(propan-2-yl)thiane
CID 59129253
3-Butan-2-yl-3-methylthiane
CID 68090799
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CID 68222236

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane?
The IUPAC name of 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane (CID 13212214) is 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane is CC1(C)CSCC2(C)CC12.
What is the InChIKey of 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane?
The InChIKey is HLBDTNFDBHNLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-8(2)5-10-6-9(3)4-7(8)9/h7H,4-6H2,1-3H3.
What are the key properties of 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane?
1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane has a molecular weight of 156.29 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 13212214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).