2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate

C22H32O2S — CID 88940332

IUPAC2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate
SMILESCCC1CC2CC=CC=C2C=C1/C=C\CSCC(=O)OC(C)(C)CC
InChIInChI=1S/C22H32O2S/c1-5-17-14-19-10-7-8-11-20(19)15-18(17)12-9-13-25-16-21(23)24-22(3,4)6-2/h7-9,11-12,15,17,19H,5-6,10,13-14,16H2,1-4H3/b12-9-
InChIKeySHIMZWNLVLTWJS-XFXZXTDPSA-N
MW360.56 g/mol
LogP5.87
Rot. Bonds8

About 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate

2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate (PubChem CID 88940332) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate
PubChem CID88940332
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate
SMILESCCC1CC2CC=CC=C2C=C1/C=C\CSCC(=O)OC(C)(C)CC
InChIInChI=1S/C22H32O2S/c1-5-17-14-19-10-7-8-11-20(19)15-18(17)12-9-13-25-16-21(23)24-22(3,4)6-2/h7-9,11-12,15,17,19H,5-6,10,13-14,16H2,1-4H3/b12-9-
InChIKeySHIMZWNLVLTWJS-XFXZXTDPSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate?
The IUPAC name of 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate (CID 88940332) is 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate.
What is the SMILES notation for 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate?
The canonical SMILES for 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate is CCC1CC2CC=CC=C2C=C1/C=C\CSCC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate?
The InChIKey is SHIMZWNLVLTWJS-XFXZXTDPSA-N. The full InChI is InChI=1S/C22H32O2S/c1-5-17-14-19-10-7-8-11-20(19)15-18(17)12-9-13-25-16-21(23)24-22(3,4)6-2/h7-9,11-12,15,17,19H,5-6,10,13-14,16H2,1-4H3/b12-9-.
What are the key properties of 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate?
2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate has a molecular weight of 360.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate is sourced from PubChem (CID 88940332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).