(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane

C10H16S2 — CID 89399771

IUPAC(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
SMILESCC12C[C@@H](C3(C)CS3)CCC1S2
InChIInChI=1S/C10H16S2/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9/h7-8H,3-6H2,1-2H3/t7-,8?,9?,10?/m0/s1
InChIKeyVZTZRKUYICBWES-KJTVYLTBSA-N
MW200.37 g/mol
LogP3.17
Rot. Bonds1

About (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane

(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane (PubChem CID 89399771) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
PubChem CID89399771
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Name(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
SMILESCC12C[C@@H](C3(C)CS3)CCC1S2
InChIInChI=1S/C10H16S2/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9/h7-8H,3-6H2,1-2H3/t7-,8?,9?,10?/m0/s1
InChIKeyVZTZRKUYICBWES-KJTVYLTBSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane (CID 89399771) is (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane is CC12C[C@@H](C3(C)CS3)CCC1S2.
What is the InChIKey of (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The InChIKey is VZTZRKUYICBWES-KJTVYLTBSA-N. The full InChI is InChI=1S/C10H16S2/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9/h7-8H,3-6H2,1-2H3/t7-,8?,9?,10?/m0/s1.
What are the key properties of (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane has a molecular weight of 200.37 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 89399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).