(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine

C12H18OS — CID 101418904

IUPAC(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine
SMILESC=C(C)C1=CC[C@@]2(C)OCCS[C@@H]2C1
InChIInChI=1S/C12H18OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h4,11H,1,5-8H2,2-3H3/t11-,12-/m1/s1
InChIKeyRSLBPYKYTHEGCC-VXGBXAGGSA-N
MW210.34 g/mol
LogP3.17
Rot. Bonds1

About (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine

(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine (PubChem CID 101418904) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine.

Molecular Properties

Compound Name(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine
PubChem CID101418904
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine
SMILESC=C(C)C1=CC[C@@]2(C)OCCS[C@@H]2C1
InChIInChI=1S/C12H18OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h4,11H,1,5-8H2,2-3H3/t11-,12-/m1/s1
InChIKeyRSLBPYKYTHEGCC-VXGBXAGGSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
CID 11333835
2-(2,4-Dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
CID 18539811
4,4-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
CID 20582808

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine?
The IUPAC name of (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine (CID 101418904) is (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine.
What is the SMILES notation for (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine?
The canonical SMILES for (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine is C=C(C)C1=CC[C@@]2(C)OCCS[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine?
The InChIKey is RSLBPYKYTHEGCC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h4,11H,1,5-8H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine?
(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine has a molecular weight of 210.34 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 (4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine is sourced from PubChem (CID 101418904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).