4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium

C17H27OSV- — CID 176919971

IUPAC4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium
SMILESCC.CC.CSC1=C(C)CCOc2cc(C)[c-]cc21.[V]
InChIInChI=1S/C13H15OS.2C2H6.V/c1-9-4-5-11-12(8-9)14-7-6-10(2)13(11)15-3;2*1-2;/h5,8H,6-7H2,1-3H3;2*1-2H3;/q-1;;;
InChIKeyJPWRPWAFTLXRAD-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.72
Rot. Bonds1

About 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium

4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium (PubChem CID 176919971) has the molecular formula C17H27OSV- and a molecular weight of 330.41 g/mol. Its IUPAC name is 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium.

Molecular Properties

Compound Name4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium
PubChem CID176919971
Molecular FormulaC17H27OSV-
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium
SMILESCC.CC.CSC1=C(C)CCOc2cc(C)[c-]cc21.[V]
InChIInChI=1S/C13H15OS.2C2H6.V/c1-9-4-5-11-12(8-9)14-7-6-10(2)13(11)15-3;2*1-2;/h5,8H,6-7H2,1-3H3;2*1-2H3;/q-1;;;
InChIKeyJPWRPWAFTLXRAD-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dimethoxy-5,6-dimethylidenecyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123763747
[(6E)-2,4-dimethoxy-6-[(Z)-pent-2-enylidene]cyclohexa-1,3-dien-1-yl]-trimethyl-lambda4-sulfane
CID 126692513
(4-Butoxy-6,7-dihydronaphthalen-1-yl)-diethylsulfanium
CID 144113289
2-Ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene
CID 155395518
4-[(1Z)-4-methyl-1-methylsulfanylpenta-1,3-dienyl]-3,6-dihydro-2H-pyran
CID 166546429
(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine
CID 174263691
Ethane;3-ethyl-4-methylsulfanyl-7-propan-2-yl-2,6-dihydrochromen-6-ide;vanadium
CID 176920152
4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan
CID 145137066

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium?
The IUPAC name of 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium (CID 176919971) is 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium.
What is the SMILES notation for 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium?
The canonical SMILES for 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium is CC.CC.CSC1=C(C)CCOc2cc(C)[c-]cc21.[V].
What is the InChIKey of 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium?
The InChIKey is JPWRPWAFTLXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15OS.2C2H6.V/c1-9-4-5-11-12(8-9)14-7-6-10(2)13(11)15-3;2*1-2;/h5,8H,6-7H2,1-3H3;2*1-2H3;/q-1;;;.
What are the key properties of 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium?
4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium has a molecular weight of 330.41 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium is sourced from PubChem (CID 176919971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).