(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene

C18H34OS — CID 176871476

IUPAC(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CCCS1
InChIInChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-
InChIKeyGDMLCYFQZCLABH-CLFYSBASSA-N
MW298.54 g/mol
LogP5.76
Rot. Bonds3

About (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene

(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene (PubChem CID 176871476) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene.

Molecular Properties

Compound Name(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
PubChem CID176871476
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CCCS1
InChIInChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-
InChIKeyGDMLCYFQZCLABH-CLFYSBASSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
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2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
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(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene
CID 155247251
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CID 159531790
4-Methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene
CID 166874319
(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
CID 170357383
(5E)-2,9,10-trimethyl-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357391
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357406

Frequently Asked Questions

What is the IUPAC name of (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The IUPAC name of (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene (CID 176871476) is (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene.
What is the SMILES notation for (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The canonical SMILES for (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene is CC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CCCS1.
What is the InChIKey of (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The InChIKey is GDMLCYFQZCLABH-CLFYSBASSA-N. The full InChI is InChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-.
What are the key properties of (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene has a molecular weight of 298.54 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene is sourced from PubChem (CID 176871476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).