(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine

C12H20OS — CID 101418903

IUPAC(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine
SMILESC=C(C)[C@H]1CC[C@@]2(C)OCCS[C@@H]2C1
InChIInChI=1S/C12H20OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h10-11H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyYUNMLWAOCNIPGB-QJPTWQEYSA-N
MW212.36 g/mol
LogP3.25
Rot. Bonds1

About (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine

(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine (PubChem CID 101418903) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine.

Molecular Properties

Compound Name(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine
PubChem CID101418903
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine
SMILESC=C(C)[C@H]1CC[C@@]2(C)OCCS[C@@H]2C1
InChIInChI=1S/C12H20OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h10-11H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyYUNMLWAOCNIPGB-QJPTWQEYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine with MolForge

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Launch Full Analysis

Related Compounds

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CID 177393311
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
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CID 132988527
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
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CID 155018164
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CID 170190957
(1aS,3aR,6R,7aS,7bR)-3a,7b-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxirene
CID 11127822
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
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(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
CID 168831123
(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
CID 11117572

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine?
The IUPAC name of (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine (CID 101418903) is (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine.
What is the SMILES notation for (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine?
The canonical SMILES for (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine is C=C(C)[C@H]1CC[C@@]2(C)OCCS[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine?
The InChIKey is YUNMLWAOCNIPGB-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9(2)10-4-5-12(3)11(8-10)14-7-6-13-12/h10-11H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine?
(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine has a molecular weight of 212.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine is sourced from PubChem (CID 101418903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).