3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane

C9H16S — CID 57185238

IUPAC3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane
SMILESCC1CCC2C(S1)C2(C)C
InChIInChI=1S/C9H16S/c1-6-4-5-7-8(10-6)9(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyRWZXVEPKTHKBRV-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.93
Rot. Bonds

About 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane

3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane (PubChem CID 57185238) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane
PubChem CID57185238
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane
SMILESCC1CCC2C(S1)C2(C)C
InChIInChI=1S/C9H16S/c1-6-4-5-7-8(10-6)9(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyRWZXVEPKTHKBRV-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane?
The IUPAC name of 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane (CID 57185238) is 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane is CC1CCC2C(S1)C2(C)C.
What is the InChIKey of 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane?
The InChIKey is RWZXVEPKTHKBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-6-4-5-7-8(10-6)9(7,2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane?
3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane has a molecular weight of 156.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-2-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 57185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).